5-[(2-hydroxyethyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 279166
• Molecular Formular: C7H9NO5S2
• Molecular Mass: 251.28006
• Monoisotopic Mass: 250.99221439
• SMILES: S(=O)(=O)(c1sc(cc1)C(=O)O)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C7H9NO5S2/c9-4-3-8-15(12,13)6-2-1-5(14-6)7(10)11/h1-2,8-9H,3-4H2,(H,10,11)
• InChIKey: XVZVTJFGRDNADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-hydroxyethyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(2-hydroxyethyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 5-[(2-hydroxyethyl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12779361
• PubChem SID: 164335076
• PubChem CID: 54595171

CALCULATED PROPERTIES

• Acid pKa: 3.2544112
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3767657
• LogD (pH = 7.4): -3.5935848
• Log P: -0.15068911
• Molar Refractivity: 52.7109 cm^3
• Polarizability: 21.255487 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%