3-[(2-hydroxy-2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 267439
• Molecular Formular: C13H13NO5S2
• Molecular Mass: 327.37602
• Monoisotopic Mass: 327.02351452
• SMILES: c1(S(=O)(=O)NCC(c2ccccc2)O)c(C(=O)O)scc1
• Canonical SMILES: OC(c1ccccc1)CNS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C13H13NO5S2/c15-10(9-4-2-1-3-5-9)8-14-21(18,19)11-6-7-20-12(11)13(16)17/h1-7,10,14-15H,8H2,(H,16,17)
• InChIKey: NAPNDZBRGBTPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxy-2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(2-hydroxy-2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(2-hydroxy-2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD13714544
• PubChem SID: 164323349
• PubChem CID: 43499031

CALCULATED PROPERTIES

• Acid pKa: 3.0645878
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.93581486
• LogD (pH = 7.4): -2.0007381
• Log P: 1.4675552
• Molar Refractivity: 77.8338 cm^3
• Polarizability: 30.661844 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%