4-(2-methylpropane-2-sulfonyl)aniline

• ChemBase ID: 282033
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: S(=O)(=O)(C(C)(C)C)c1ccc(N)cc1
• Canonical SMILES: CC(S(=O)(=O)c1ccc(cc1)N)(C)C
• InChI: InChI=1S/C10H15NO2S/c1-10(2,3)14(12,13)9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3
• InChIKey: VXTGHQVOJWLPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropane-2-sulfonyl)aniline
• IUPAC Traditional name: 4-(2-methylpropane-2-sulfonyl)aniline
• Synonyms: 4-(tert-butylsulfonyl)aniline

Database IDs

• MDL Number: MFCD16622224
• PubChem SID: 180667564
• PubChem CID: 12958313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4950333
• LogD (pH = 7.4): 1.4951541
• Log P: 1.4951557
• Molar Refractivity: 58.3186 cm^3
• Polarizability: 22.970222 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.211

Product Information

• Purity: 95%