(4-methoxy-3-nitrobenzenesulfonyl)sodium

• ChemBase ID: 230659
• Molecular Formular: C7H6NNaO5S
• Molecular Mass: 239.18101
• Monoisotopic Mass: 238.98643758
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)OC)[Na]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)[Na]
• InChI: InChI=1S/C7H6NO5S.Na/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10;/h2-4H,1H3
• InChIKey: RWLAPZJCFZHQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3-nitrobenzenesulfonyl)sodium
• IUPAC Traditional name: (4-methoxy-3-nitrobenzenesulfonyl)sodium
• Synonyms: [(4-methoxy-3-nitrophenyl)sulfonyl]sodium

Database IDs

• MDL Number: MFCD06796667
• PubChem SID: 164286569
• PubChem CID: 3867241

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4145
• LogD (pH = 7.4): -0.4145
• Log P: -0.4145
• Molar Refractivity: 47.9038 cm^3
• Polarizability: 20.710135 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.148

Product Information

• Purity: 95%