2-(tert-butoxy)-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 280583
• Molecular Formular: C10H12ClNO5S
• Molecular Mass: 293.72398
• Monoisotopic Mass: 293.01247117
• SMILES: C(Oc1ccc(cc1S(=O)(=O)Cl)[N+](=O)[O-])(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12ClNO5S/c1-10(2,3)17-8-5-4-7(12(13)14)6-9(8)18(11,15)16/h4-6H,1-3H3
• InChIKey: PFSMSHIHPYVJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(tert-butoxy)-5-nitrobenzenesulfonyl chloride
• Synonyms: 2-tert-butoxy-5-nitrobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD20233670
• PubChem SID: 180666114
• PubChem CID: 54595355

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7558215
• LogD (pH = 7.4): 2.7558215
• Log P: 2.7558215
• Molar Refractivity: 67.8457 cm^3
• Polarizability: 26.449734 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%