3-(thiophene-2-sulfonamido)naphthalene-2-carboxylic acid

• ChemBase ID: 250962
• Molecular Formular: C15H11NO4S2
• Molecular Mass: 333.38214
• Monoisotopic Mass: 333.01294984
• SMILES: S(=O)(=O)(c1sccc1)Nc1c(cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H11NO4S2/c17-15(18)12-8-10-4-1-2-5-11(10)9-13(12)16-22(19,20)14-6-3-7-21-14/h1-9,16H,(H,17,18)
• InChIKey: IFDALHUCEBEPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophene-2-sulfonamido)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-(thiophene-2-sulfonamido)naphthalene-2-carboxylic acid
• Synonyms: 3-[(thien-2-ylsulfonyl)amino]-2-naphthoic acid

Database IDs

• MDL Number: MFCD07688005
• PubChem SID: 164306872
• PubChem CID: 7063904

CALCULATED PROPERTIES

• Acid pKa: 3.9283175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4247713
• LogD (pH = 7.4): -0.72915524
• Log P: 3.0544088
• Molar Refractivity: 82.8623 cm^3
• Polarizability: 33.715855 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 4.125

Product Information

• Purity: 95%