2-(3-chlorobenzenesulfonamido)-5-sulfanylpentanoic acid

• ChemBase ID: 297299
• Molecular Formular: C11H14ClNO4S2
• Molecular Mass: 323.81616
• Monoisotopic Mass: 323.00527761
• SMILES: c1cc(cc(c1)Cl)S(=O)(=O)NC(CCCS)C(=O)O
• Canonical SMILES: SCCCC(C(=O)O)NS(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C11H14ClNO4S2/c12-8-3-1-4-9(7-8)19(16,17)13-10(11(14)15)5-2-6-18/h1,3-4,7,10,13,18H,2,5-6H2,(H,14,15)
• InChIKey: SBNDNAKGOOIAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzenesulfonamido)-5-sulfanylpentanoic acid
• IUPAC Traditional name: 2-(3-chlorobenzenesulfonamido)-5-sulfanylpentanoic acid
• Synonyms: N-(3-Chlorophenylsulfonyl)-S-methyl-DL-homocysteine

Database IDs

• MDL Number: MFCD06409389
• PubChem SID: 180682830
• PubChem CID: 73995176

CALCULATED PROPERTIES

• Acid pKa: 3.1372259
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.10055344
• LogD (pH = 7.4): -1.2242101
• Log P: 2.2355268
• Molar Refractivity: 75.5782 cm^3
• Polarizability: 30.381365 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-103°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%