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

• ChemBase ID: 11146
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(NCC1OCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C12H15NO5S/c14-12(15)9-3-5-11(6-4-9)19(16,17)13-8-10-2-1-7-18-10/h3-6,10,13H,1-2,7-8H2,(H,14,15)
• InChIKey: VGMULOZGMOSVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 325851-59-0
• MDL Number: MFCD01056494
• PubChem SID: 160974453
• PubChem CID: 2856177

CALCULATED PROPERTIES

• Acid pKa: 3.5387397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.07528
• LogD (pH = 7.4): -2.4847152
• Log P: 0.8791246
• Molar Refractivity: 68.6235 cm^3
• Polarizability: 27.214151 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.759

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%