4-methanesulfonyl-3,5-dimethylphenyl N-methylcarbamate

• ChemBase ID: 157844
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: Cc1cc(cc(c1S(=O)(=O)C)C)OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1cc(C)c(c(c1)C)S(=O)(=O)C
• InChI: InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)
• InChIKey: RJBJMKAMQIOAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3,5-dimethylphenyl N-methylcarbamate
• IUPAC Traditional name: 4-methanesulfonyl-3,5-dimethylphenyl N-methylcarbamate
• Synonyms: Mercaptodimethursulfon; Mercaptodimethursulfon; Methiocarb sulfone; 甲硫威砜; 甲硫威砜; 灭虫威砜

Database IDs

• CAS Number: 2179-25-1
• MDL Number: MFCD00144741
• Beilstein Number: 2291460
• PubChem SID: 24897389; 24869294; 162251980
• PubChem CID: 16589

CALCULATED PROPERTIES

• Acid pKa: 14.771657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3377887
• LogD (pH = 7.4): 1.3377886
• Log P: 1.3377887
• Molar Refractivity: 64.8498 cm^3
• Polarizability: 25.460701 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FC5250000
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C11H15NO4S

DETAILS

Sigma Aldrich - 45729

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH