2,4-dichloro-5-methylbenzene-1-sulfonyl fluoride

• ChemBase ID: 96045
• Molecular Formular: C7H5Cl2FO2S
• Molecular Mass: 243.0828032
• Monoisotopic Mass: 241.93713398
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C)F
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)F)C
• InChI: InChI=1S/C7H5Cl2FO2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3
• InChIKey: PJNZSIMMTJEUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-methylbenzene-1-sulfonyl fluoride
• IUPAC Traditional name: 2,4-dichloro-5-methylbenzenesulfonyl fluoride
• Synonyms: 2,4-dichloro-5-methylbenzene-1-sulphonyl fluoride

Database IDs

• MDL Number: MFCD00174701
• PubChem SID: 162082694
• PubChem CID: 2780887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3534703
• LogD (pH = 7.4): 3.3534703
• Log P: 3.3534703
• Molar Refractivity: 50.268 cm^3
• Polarizability: 19.990917 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true