(2S)-butan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 149400
• Molecular Formular: C11H16O3S
• Molecular Mass: 228.30794
• Monoisotopic Mass: 228.08201537
• SMILES: CC[C@H](C)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H](OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C11H16O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1
• InChIKey: AYHWQTQILBGWRN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-butan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2S)-butan-2-yl 4-methylbenzenesulfonate
• Synonyms: (S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate; (S)-(+)-1-甲基丙基 4-甲基苯磺酸酯

Database IDs

• CAS Number: 50896-54-3
• MDL Number: MFCD03093937
• PubChem SID: 24878144; 162243565
• PubChem CID: 11075166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.34144
• LogD (pH = 7.4): 3.34144
• Log P: 3.34144
• Molar Refractivity: 59.8954 cm^3
• Polarizability: 24.286228 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-141 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.123 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.504(lit.)
• Optical Rotation: [α]20/D +10°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3

Product Information

• Purity: 95%
• Linear Formula: CH3C6H4SO2OCH(CH3)C2H5

DETAILS

Sigma Aldrich - 536229

Packaging
1 g in glass bottle