5-[(carbamoylmethyl)sulfamoyl]furan-2-carboxylic acid

• ChemBase ID: 278674
• Molecular Formular: C7H8N2O6S
• Molecular Mass: 248.21322
• Monoisotopic Mass: 248.01030699
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)O)NCC(=O)N
• Canonical SMILES: NC(=O)CNS(=O)(=O)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C7H8N2O6S/c8-5(10)3-9-16(13,14)6-2-1-4(15-6)7(11)12/h1-2,9H,3H2,(H2,8,10)(H,11,12)
• InChIKey: FEMCASPUILNZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(carbamoylmethyl)sulfamoyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-(carbamoylmethylsulfamoyl)furan-2-carboxylic acid
• Synonyms: 5-[(carbamoylmethyl)sulfamoyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD11203529
• PubChem SID: 164334584
• PubChem CID: 29077323

CALCULATED PROPERTIES

• Acid pKa: 3.0406916
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.144445
• LogD (pH = 7.4): -5.221004
• Log P: -1.7188861
• Molar Refractivity: 49.9198 cm^3
• Polarizability: 20.128954 Å^3
• Polar Surface Area: 139.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.832

Product Information

• Purity: 95%