2-amino-5-methanesulfonyl-4-methoxybenzoic acid

• ChemBase ID: 282178
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: c1(S(=O)(=O)C)cc(c(cc1OC)N)C(=O)O
• Canonical SMILES: COc1cc(N)c(cc1S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C9H11NO5S/c1-15-7-4-6(10)5(9(11)12)3-8(7)16(2,13)14/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: MLLZCDAWTBGPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methanesulfonyl-4-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-5-methanesulfonyl-4-methoxybenzoic acid
• Synonyms: 2-amino-5-methanesulfonyl-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD17167272
• PubChem SID: 180667709
• PubChem CID: 50989187

CALCULATED PROPERTIES

• Acid pKa: 4.6626735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.76135767
• LogD (pH = 7.4): -2.5390208
• Log P: 0.13454005
• Molar Refractivity: 58.4814 cm^3
• Polarizability: 22.45086 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.254

Product Information

• Purity: 95%