2-amino-5-methanesulfonylbenzoic acid

• ChemBase ID: 235129
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)N)C
• Canonical SMILES: OC(=O)c1cc(ccc1N)S(=O)(=O)C
• InChI: InChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: UJEHBAYGWFHLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-amino-5-methanesulfonylbenzoic acid
• Synonyms: 2-amino-5-methanesulfonylbenzoic acid; 2-Amino-5-(methylsulfonyl)benzoic acid

Database IDs

• CAS Number: 90222-79-0
• MDL Number: MFCD10693707
• PubChem SID: 164291039
• PubChem CID: 23069004

CALCULATED PROPERTIES

• Acid pKa: 4.378975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86086434
• LogD (pH = 7.4): -2.6134875
• Log P: 0.29221132
• Molar Refractivity: 52.0182 cm^3
• Polarizability: 19.88964 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.176

Product Information

• Purity: 95%; 95+%; 98%