4-methanesulfonyl-2-nitro-1-(propan-2-yloxy)benzene

• ChemBase ID: 251272
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: c1([N+](=O)[O-])cc(S(=O)(=O)C)ccc1OC(C)C
• Canonical SMILES: CC(Oc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)C
• InChI: InChI=1S/C10H13NO5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3
• InChIKey: CCEADYZDOBHDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-nitro-1-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-isopropoxy-4-methanesulfonyl-2-nitrobenzene
• Synonyms: 1-isopropoxy-4-(methylsulfonyl)-2-nitrobenzene

Database IDs

• MDL Number: MFCD07324848
• PubChem SID: 164307182
• PubChem CID: 4800385

CALCULATED PROPERTIES

• Acid pKa: 19.693275
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3692503
• LogD (pH = 7.4): 1.3692503
• Log P: 1.3692503
• Molar Refractivity: 63.0169 cm^3
• Polarizability: 24.485647 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130°C
• Hydrophobicity(logP): 1.284

Product Information

• Purity: 95%