bis(propan-2-yl) [(2-benzenesulfonamidoethyl)sulfanyl](sulfanylidene)phosphonite

• ChemBase ID: 126064
• Molecular Formular: C14H24NO4PS3
• Molecular Mass: 397.513421
• Monoisotopic Mass: 397.06050788
• SMILES: CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
• Canonical SMILES: CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3
• InChIKey: RRNIZKPFKNDSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) [(2-benzenesulfonamidoethyl)sulfanyl](sulfanylidene)phosphonite
• IUPAC Traditional name: bensulide
• Synonyms: Bensulide; Bensulide; 地散磷

Database IDs

• CAS Number: 741-58-2
• EC Number: 212-010-4
• MDL Number: MFCD00055362
• Beilstein Number: 2164989
• PubChem SID: 24868802; 162220405
• PubChem CID: 12932
• Chemspider ID: 12397
• KEGG ID: C18703
• Unique Ingredient Identifier: 9882BW2Q2S
• Wikipedia Title: Bensulide

CALCULATED PROPERTIES

• Acid pKa: 10.182642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4480762
• LogD (pH = 7.4): 3.4474502
• Log P: 3.448084
• Molar Refractivity: 102.1774 cm^3
• Polarizability: 41.522026 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water: 5.6 mg/l @ 20 C soluble in organic solvents
• Apperance: Colorless liquid or white crystalline solic
• Melting Point: 34.4 C
• Boiling Point: unknown
• Density: 1.224 g/ml @ 25 C

Safety Information

• RTECS: TE0250000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 24-36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H24NO4PS3

DETAILS

Sigma Aldrich - 31469

Legal Information
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