5-amino-2-methanesulfonamidobenzoic acid

• ChemBase ID: 269564
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cc(N)cc1)C
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)NS(=O)(=O)C
• InChI: InChI=1S/C8H10N2O4S/c1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,9H2,1H3,(H,11,12)
• InChIKey: ZFQSDJZMNGJQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 5-amino-2-methanesulfonamidobenzoic acid
• Synonyms: 5-amino-2-methanesulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD12086083
• PubChem SID: 164325474
• PubChem CID: 43604366

CALCULATED PROPERTIES

• Acid pKa: 4.412419
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.141047
• LogD (pH = 7.4): -3.846018
• Log P: -1.2205346
• Molar Refractivity: 54.6978 cm^3
• Polarizability: 21.084265 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.484

Product Information

• Purity: 95%