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

• ChemBase ID: 238752
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(NCC1OCCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C12H15NO5S/c14-12(15)9-3-1-5-11(7-9)19(16,17)13-8-10-4-2-6-18-10/h1,3,5,7,10,13H,2,4,6,8H2,(H,14,15)
• InChIKey: SFOGRWODCWJHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03751358
• PubChem SID: 164294662
• PubChem CID: 2952881

CALCULATED PROPERTIES

• Acid pKa: 3.7453544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8758685
• LogD (pH = 7.4): -2.4080935
• Log P: 0.8791246
• Molar Refractivity: 68.6235 cm^3
• Polarizability: 27.213562 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%