4-methoxy-2-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 68403
• Molecular Formular: C7H6ClNO5S
• Molecular Mass: 251.64424
• Monoisotopic Mass: 250.96552098
• SMILES: c1(c(cc(cc1)OC)[N+](=O)[O-])S(=O)(=O)Cl
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO5S/c1-14-5-2-3-7(15(8,12)13)6(4-5)9(10)11/h2-4H,1H3
• InChIKey: OGHAPVZVXLHURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2-nitrobenzenesulfonyl chloride
• Synonyms: 4-Methoxy-2-nitrobenzenesulfonyl chloride

Database IDs

• CAS Number: 18092-54-1
• MDL Number: MFCD00143333
• PubChem SID: 162034134
• PubChem CID: 87452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7018617
• LogD (pH = 7.4): 1.7018617
• Log P: 1.7018617
• Molar Refractivity: 53.0359 cm^3
• Polarizability: 21.02558 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.132

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%