2-[4-(methylsulfanyl)-3-nitrobenzenesulfonamido]acetic acid

• ChemBase ID: 233975
• Molecular Formular: C9H10N2O6S2
• Molecular Mass: 306.3155
• Monoisotopic Mass: 305.99802805
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)SC)NCC(=O)O
• Canonical SMILES: CSc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C9H10N2O6S2/c1-18-8-3-2-6(4-7(8)11(14)15)19(16,17)10-5-9(12)13/h2-4,10H,5H2,1H3,(H,12,13)
• InChIKey: AWFSJCPMXCNXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)-3-nitrobenzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-3-nitrobenzenesulfonamidoacetic acid
• Synonyms: ({[4-(methylthio)-3-nitrophenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD05263814
• PubChem SID: 164289885
• PubChem CID: 3740826

CALCULATED PROPERTIES

• Acid pKa: 2.1392188
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2870283
• LogD (pH = 7.4): -2.6740286
• Log P: 0.8491373
• Molar Refractivity: 69.2808 cm^3
• Polarizability: 26.827381 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%