3-(Dipropylamino)-4-methoxybenzenesulfonic acid - ≥95% , CAS No.153086-37-4

CAS: 153086-37-4 Cat. No.: D191102 Molecular Weight: 287.38

GRADE & PURITY ≥95%

Synonyms

3-(Dipropylamino)-4-methoxybenzene-1-sulfonic acid | 3-(DIPROPYLAMINO)-4-METHOXYBENZENESULFONIC ACID | C72895 | SY112923 | DS-16634 | Benzenesulfonic acid,3-(dipropylamino)-4-methoxy- | 3-(Dipropylamino)-4-methoxybenzenesulfonicacid | A883849 | AKOS015913

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Dipropylamino)-4-methoxybenzene-1-sulfonic acid | 3-(DIPROPYLAMINO)-4-METHOXYBENZENESULFONIC ACID | C72895 | SY112923 | DS-16634 | Benzenesulfonic acid, 3-(dipropylamino)-4-methoxy- | 3-(Dipropylamino)-4-methoxybenzenesulfonicacid | A883849 | AKOS015913

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCN(CCC)C1=C(C=CC(=C1)S(=O)(=O)O)OC
• IUPAC Name: 3-(dipropylamino)-4-methoxybenzenesulfonic acid
• InChIKey: RJPSRICWXREMFJ-UHFFFAOYSA-N
• INCHI: 1S/C13H21NO4S/c1-4-8-14(9-5-2)12-10-11(19(15,16)17)6-7-13(12)18-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16,17)
• Isomeric SMILES: CCCN(CCC)C1=C(C=CC(=C1)S(=O)(=O)O)OC
• Molecular Weight: 287.38
• Reaxy-Rn: 31170590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31170590&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Methoxyanilines Benzenesulfonyl compounds Aminophenyl ethers 1-sulfo,2-unsubstituted aromatic compounds Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Aminophenyl ether - 1-sulfo,2-unsubstituted aromatic compound - Methoxyaniline - Benzenesulfonyl group - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Ether - Amine - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 287.380 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 287.119 Da
• Monoisotopic Mass: 287.119 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1