3-[(furan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 267442
• Molecular Formular: C10H9NO5S2
• Molecular Mass: 287.31216
• Monoisotopic Mass: 286.99221439
• SMILES: c1(S(=O)(=O)NCc2occc2)c(C(=O)O)scc1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C10H9NO5S2/c12-10(13)9-8(3-5-17-9)18(14,15)11-6-7-2-1-4-16-7/h1-5,11H,6H2,(H,12,13)
• InChIKey: XUVAUTPGMXILEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09455216
• PubChem SID: 164323352
• PubChem CID: 17221133

CALCULATED PROPERTIES

• Acid pKa: 3.0644114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2453963
• LogD (pH = 7.4): -2.3102317
• Log P: 1.1581367
• Molar Refractivity: 64.2622 cm^3
• Polarizability: 25.177256 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%