1-[(S)-methanesulfinyl]-4-methylbenzene

• ChemBase ID: 144737
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: Cc1ccc(cc1)[S@@](=O)C
• Canonical SMILES: Cc1ccc(cc1)[S@@](=O)C
• InChI: InChI=1S/C8H10OS/c1-7-3-5-8(6-4-7)10(2)9/h3-6H,1-2H3/t10-/m0/s1
• InChIKey: FEVALTJSQBFLEU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(S)-methanesulfinyl]-4-methylbenzene
• IUPAC Traditional name: 1-[(S)-methanesulfinyl]-4-methylbenzene
• Synonyms: (S)-(-)-Methyl p-tolyl sulfoxide; (S)-(-)-甲基对甲苯亚砜

Database IDs

• CAS Number: 5056-07-5
• MDL Number: MFCD00151503
• Beilstein Number: 2324696
• PubChem SID: 24885920; 162238949; 24860755
• PubChem CID: 11170275

CALCULATED PROPERTIES

• Acid pKa: 19.385902
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2200818
• LogD (pH = 7.4): 1.2200818
• Log P: 1.2200818
• Molar Refractivity: 45.4608 cm^3
• Polarizability: 17.532354 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C; 75-77 °C(lit.)
• Optical Rotation: [α]20/D -145±5°, c = 2.2% in acetone; [α]20/D -145°, c = 2 in acetone

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 99%
• Grade: purum
• Optical Purity: ee: 99% (HPLC)
• Linear Formula: CH3C6H4S(O)CH3

DETAILS

Sigma Aldrich - 339997

Packaging
1 g in glass bottle