3-[(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)methyl]benzoic acid - ≥98% , CAS No.1155538-86-5

CAS: 1155538-86-5 Cat. No.: D1226990 Formula: C₁₂H₁₅NO₄S Peso molecolare: 269.32

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1CS(=O)(=O)CCN1CC2=CC(=CC=C2)C(=O)O

IUPAC Name

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid

InChIKey

LOOKADNKGOCWJW-UHFFFAOYSA-N

INCHI

1S/C12H15NO4S/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-18(16,17)7-5-13/h1-3,8H,4-7,9H2,(H,14,15)

Peso molecolare

269.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Thiomorpholines Sulfones Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - 1,4-thiazinane - Sulfone - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Amino acid - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 269.320 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 269.072 Da
• Monoisotopic Mass: 269.072 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 387.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1155538-86-5, the molecular formula is C12H15NO4S, and the molecular weight is 269.32 g/mol. InChIKey LOOKADNKGOCWJW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.