3-fluoro-4-(propane-2-sulfonamido)benzene-1-sulfonyl chloride

• ChemBase ID: 241851
• Molecular Formular: C9H11ClFNO4S2
• Molecular Mass: 315.7693432
• Monoisotopic Mass: 314.98020574
• SMILES: S(=O)(=O)(Nc1c(cc(S(=O)(=O)Cl)cc1)F)C(C)C
• Canonical SMILES: Fc1cc(ccc1NS(=O)(=O)C(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClFNO4S2/c1-6(2)18(15,16)12-9-4-3-7(5-8(9)11)17(10,13)14/h3-6,12H,1-2H3
• InChIKey: BTHXPXSYVXNBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(propane-2-sulfonamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-(propane-2-sulfonamido)benzenesulfonyl chloride
• Synonyms: 3-fluoro-4-(propane-2-sulfonamido)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD13154971
• PubChem SID: 164297761
• PubChem CID: 60860100

CALCULATED PROPERTIES

• Acid pKa: 6.9901953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5009255
• LogD (pH = 7.4): 1.0721725
• Log P: 1.5131514
• Molar Refractivity: 66.5668 cm^3
• Polarizability: 27.144686 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.294

Product Information

• Purity: 95%