2-(4-nitrophenyl)ethane-1-sulfonyl chloride

• ChemBase ID: 238687
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(Cl)CCc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CCS(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c9-15(13,14)6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
• InChIKey: LCUFMYFBIXFCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-nitrophenyl)ethanesulfonyl chloride
• Synonyms: 2-(4-nitrophenyl)ethane-1-sulfonyl chloride; 2-(4-NITROPHENYL)ETHANESULFONYL CHLORIDE

Database IDs

• CAS Number: 80259-15-0
• MDL Number: MFCD06657958
• PubChem SID: 164294597
• PubChem CID: 2761175

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9103304
• LogD (pH = 7.4): 1.9103304
• Log P: 1.9103304
• Molar Refractivity: 55.9151 cm^3
• Polarizability: 22.10993 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%; 98%