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

• ChemBase ID: 234492
• Molecular Formular: C12H14ClNO5S
• Molecular Mass: 319.76126
• Monoisotopic Mass: 319.02812123
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NCC1OCCC1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)NCC1CCCO1)C(=O)O
• InChI: InChI=1S/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)
• InChIKey: IUKNUIPYYGWRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 4-chloro-3-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD05265139
• PubChem SID: 164290402
• PubChem CID: 3847495

CALCULATED PROPERTIES

• Molar Refractivity: 73.4283 cm^3
• Polarizability: 29.195488 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.7941163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22479558
• LogD (pH = 7.4): -1.7894715
• Log P: 1.4831693

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%