1-(2,2-dichloro-1-isothiocyanatoethenesulfonyl)-4-methylbenzene

• ChemBase ID: 113264
• Molecular Formular: C10H7Cl2NO2S2
• Molecular Mass: 308.20408
• Monoisotopic Mass: 306.92952583
• SMILES: S(=O)(=O)(C(=C(Cl)Cl)N=C=S)c1ccc(cc1)C
• Canonical SMILES: S=C=NC(=C(Cl)Cl)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H7Cl2NO2S2/c1-7-2-4-8(5-3-7)17(14,15)10(9(11)12)13-6-16/h2-5H,1H3
• InChIKey: BMRVXVHHOAQEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dichloro-1-isothiocyanatoethenesulfonyl)-4-methylbenzene
• IUPAC Traditional name: 1-(2,2-dichloro-1-isothiocyanatoethenesulfonyl)-4-methylbenzene
• Synonyms: 1-[(2,2-Dichloro-1-isothiocyanatovinyl)sulfonyl]-4-methylbenzene

Database IDs

• CAS Number: 147622-09-1
• MDL Number: MFCD00548049
• PubChem SID: 162098365
• PubChem CID: 681401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.378556
• LogD (pH = 7.4): 4.378556
• Log P: 4.378556
• Molar Refractivity: 82.677 cm^3
• Polarizability: 29.149294 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.03836

Product Information

• Purity: 95+%