butyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 251283
• Molecular Formular: C11H16O3S
• Molecular Mass: 228.30794
• Monoisotopic Mass: 228.08201537
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCCC
• Canonical SMILES: CCCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
• InChIKey: QYJXDIUNDMRLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: butyl 4-methylbenzenesulfonate
• Synonyms: butyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 778-28-9
• MDL Number: MFCD00027203
• PubChem SID: 164307193
• PubChem CID: 13066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3694336
• LogD (pH = 7.4): 3.3694336
• Log P: 3.3694336
• Molar Refractivity: 60.0776 cm^3
• Polarizability: 24.286255 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%