3-methanesulfonamido-4-methylbenzoic acid

• ChemBase ID: 254418
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1C)C
• Canonical SMILES: Cc1ccc(cc1NS(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C9H11NO4S/c1-6-3-4-7(9(11)12)5-8(6)10-15(2,13)14/h3-5,10H,1-2H3,(H,11,12)
• InChIKey: QIQLVVVOWQKYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-4-methylbenzoic acid
• IUPAC Traditional name: 3-methanesulfonamido-4-methylbenzoic acid
• Synonyms: 4-methyl-3-[(methylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09049488
• PubChem SID: 164310328
• PubChem CID: 16777033

CALCULATED PROPERTIES

• Acid pKa: 4.169929
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8297958
• LogD (pH = 7.4): -2.5364795
• Log P: 0.5173893
• Molar Refractivity: 55.0386 cm^3
• Polarizability: 21.663063 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%