2-{[(4-Methoxyphenyl)sulfonyl]amino}-2-phenylacetic acid - ≥95% , CAS No.117309-46-3

CAS: 117309-46-3 Cat. No.: B301120 Molecular Weight: 321.35

GRADE & PURITY ≥95%

Synonyms

Oprea1_528460 | [(4-Methoxybenzene-1-sulfonyl)amino](phenyl)acetic acid | AKOS001656228 | AKOS016047493 | BBL028321 | 2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid | 2-[(4-methoxyphenyl)sulfonylamino]-2-phenyl-acetic acid | J-506055 | NSC626932 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Oprea1_528460 | [(4-Methoxybenzene-1-sulfonyl)amino](phenyl)acetic acid | AKOS001656228 | AKOS016047493 | BBL028321 | 2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid | 2-[(4-methoxyphenyl)sulfonylamino]-2-phenyl-acetic acid | J-506055 | NSC626932 |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=CC=C2)C(=O)O
• IUPAC Name: 2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
• InChIKey: AFNBBRUKSKERPY-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO5S/c1-21-12-7-9-13(10-8-12)22(19,20)16-14(15(17)18)11-5-3-2-4-6-11/h2-10,14,16H,1H3,(H,17,18)
• Isomeric SMILES: COC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=CC=C2)C(=O)O
• Molecular Weight: 321.35
• Reaxy-Rn: 23179204
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23179204&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-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: 321.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 321.067 Da
• Monoisotopic Mass: 321.067 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 459.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1