2-[(2-nitrophenyl)sulfanyl]-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 150867
• Molecular Formular: C13H8N2O5S2
• Molecular Mass: 336.34302
• Monoisotopic Mass: 335.98746337
• SMILES: c1ccc2c(c1)C(=O)N(S2(=O)=O)Sc1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1SN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C13H8N2O5S2/c16-13-9-5-1-4-8-12(9)22(19,20)15(13)21-11-7-3-2-6-10(11)14(17)18/h1-8H
• InChIKey: XTEABMFZLAEEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrophenyl)sulfanyl]-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-[(2-nitrophenyl)sulfanyl]-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: N-(2-Nitrophenylthio)saccharin; N-(2-硝基苯基硫)糖精

Database IDs

• CAS Number: 16239-03-5
• MDL Number: MFCD00012321
• PubChem SID: 162245027
• PubChem CID: 388547

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8960896
• LogD (pH = 7.4): 2.8960896
• Log P: 2.8960896
• Molar Refractivity: 80.1491 cm^3
• Polarizability: 31.215118 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H8N2O5S2