3-methoxy-4-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 237974
• Molecular Formular: C7H6ClNO5S
• Molecular Mass: 251.64424
• Monoisotopic Mass: 250.96552098
• SMILES: S(=O)(=O)(c1cc(c([N+](=O)[O-])cc1)OC)Cl
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO5S/c1-14-7-4-5(15(8,12)13)2-3-6(7)9(10)11/h2-4H,1H3
• InChIKey: PCZLTYVOXRKVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-methoxy-4-nitrobenzenesulfonyl chloride
• Synonyms: 3-methoxy-4-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD18398367
• PubChem SID: 164293884
• PubChem CID: 63677081

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: 54.0401 cm^3
• Polarizability: 21.024014 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.148

Product Information

• Purity: 95%