4-(carbamoylamino)benzene-1-sulfonyl fluoride

• ChemBase ID: 261226
• Molecular Formular: C7H7FN2O3S
• Molecular Mass: 218.2054832
• Monoisotopic Mass: 218.01614131
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N)cc1)F
• Canonical SMILES: NC(=O)Nc1ccc(cc1)S(=O)(=O)F
• InChI: InChI=1S/C7H7FN2O3S/c8-14(12,13)6-3-1-5(2-4-6)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: CIXVJFSPGNLQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylamino)benzene-1-sulfonyl fluoride
• IUPAC Traditional name: 4-(carbamoylamino)benzenesulfonyl fluoride
• Synonyms: 4-(carbamoylamino)benzene-1-sulfonyl fluoride

Database IDs

• MDL Number: MFCD12912824
• PubChem SID: 164317136
• PubChem CID: 45791743

CALCULATED PROPERTIES

• Acid pKa: 12.679038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5361244
• LogD (pH = 7.4): 0.53612226
• Log P: 0.5361244
• Molar Refractivity: 49.1569 cm^3
• Polarizability: 18.576002 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%