4-chloro-3-[(furan-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 228617
• Molecular Formular: C12H10ClNO5S
• Molecular Mass: 315.7295
• Monoisotopic Mass: 314.99682111
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NCc1occc1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C12H10ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)20(17,18)14-7-9-2-1-5-19-9/h1-6,14H,7H2,(H,15,16)
• InChIKey: OLEJMFOGDZWTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(furan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(furan-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-[(furan-2-ylmethyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03150802
• PubChem SID: 164284527
• PubChem CID: 2342204

CALCULATED PROPERTIES

• Acid pKa: 3.794006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14122607
• LogD (pH = 7.4): -1.4236144
• Log P: 1.8493
• Molar Refractivity: 72.1771 cm^3
• Polarizability: 28.329967 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%