4-[(1,1-dioxo-1λ6-thiolan-3-yl)sulfamoyl]benzoic acid

• ChemBase ID: 239863
• Molecular Formular: C11H13NO6S2
• Molecular Mass: 319.35402
• Monoisotopic Mass: 319.01842914
• SMILES: S(=O)(=O)(NC1CS(=O)(=O)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H13NO6S2/c13-11(14)8-1-3-10(4-2-8)20(17,18)12-9-5-6-19(15,16)7-9/h1-4,9,12H,5-7H2,(H,13,14)
• InChIKey: PANIHRKSOILEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-dioxo-1λ^6-thiolan-3-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(1,1-dioxo-1λ^6-thiolan-3-yl)sulfamoyl]benzoic acid
• Synonyms: 4-{[(1,1-dioxidotetrahydrothien-3-yl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD01166068
• PubChem SID: 164295773
• PubChem CID: 2858778

CALCULATED PROPERTIES

• Acid pKa: 3.538266
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7142415
• LogD (pH = 7.4): -4.123377
• Log P: -0.7593808
• Molar Refractivity: 70.9198 cm^3
• Polarizability: 28.956945 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C
• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%