4-methoxy-3,5-dinitrobenzene-1-sulfonyl chloride

• ChemBase ID: 88056
• Molecular Formular: C7H5ClN2O7S
• Molecular Mass: 296.6418
• Monoisotopic Mass: 295.95059919
• SMILES: O(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)Cl)[N+](=O)[O-])C
• Canonical SMILES: COc1c(cc(cc1[N+](=O)[O-])S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O7S/c1-17-7-5(9(11)12)2-4(18(8,15)16)3-6(7)10(13)14/h2-3H,1H3
• InChIKey: QSJODFKEHYDNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3,5-dinitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-3,5-dinitrobenzenesulfonyl chloride
• Synonyms: 3,5-Dinitro-4-methoxybenzenesulphonyl chloride

Database IDs

• MDL Number: MFCD00178761
• PubChem SID: 162075096
• PubChem CID: 2736317

CALCULATED PROPERTIES

• Acid pKa: 15.935619
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.641846
• LogD (pH = 7.4): 1.641846
• Log P: 1.641846
• Molar Refractivity: 61.3648 cm^3
• Polarizability: 23.144562 Å^3
• Polar Surface Area: 135.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant