3-methanesulfonamidonaphthalene-2-carboxylic acid

• ChemBase ID: 251374
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: S(=O)(=O)(Nc1c(cc2c(c1)cccc2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2ccccc2cc1NS(=O)(=O)C
• InChI: InChI=1S/C12H11NO4S/c1-18(16,17)13-11-7-9-5-3-2-4-8(9)6-10(11)12(14)15/h2-7,13H,1H3,(H,14,15)
• InChIKey: UMBRMWDSYIPKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamidonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-methanesulfonamidonaphthalene-2-carboxylic acid
• Synonyms: 3-[(methylsulfonyl)amino]-2-naphthoic acid

Database IDs

• MDL Number: MFCD07838436
• PubChem SID: 164307284
• PubChem CID: 7063906

CALCULATED PROPERTIES

• Acid pKa: 3.4484646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0466572
• LogD (pH = 7.4): -2.3767529
• Log P: 0.9934447
• Molar Refractivity: 66.4476 cm^3
• Polarizability: 27.308752 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%