3-fluoro-4-(propan-2-yloxy)benzene-1-sulfonyl chloride

• ChemBase ID: 257608
• Molecular Formular: C9H10ClFO3S
• Molecular Mass: 252.6903032
• Monoisotopic Mass: 252.00232108
• SMILES: S(=O)(=O)(c1cc(c(OC(C)C)cc1)F)Cl
• Canonical SMILES: CC(Oc1ccc(cc1F)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H10ClFO3S/c1-6(2)14-9-4-3-7(5-8(9)11)15(10,12)13/h3-6H,1-2H3
• InChIKey: FKNCJYJJXNAJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(propan-2-yloxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-isopropoxybenzenesulfonyl chloride
• Synonyms: 3-fluoro-4-isopropoxybenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09806694
• PubChem SID: 164313518
• PubChem CID: 18071172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6779625
• LogD (pH = 7.4): 2.6779625
• Log P: 2.6779625
• Molar Refractivity: 56.0992 cm^3
• Polarizability: 22.389246 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%