4-chlorothieno[2,3-d]pyrimidine-6-sulfonyl chloride

• ChemBase ID: 258672
• Molecular Formular: C6H2Cl2N2O2S2
• Molecular Mass: 269.12828
• Monoisotopic Mass: 267.89347467
• SMILES: c1(S(=O)(=O)Cl)sc2c(c1)c(ncn2)Cl
• Canonical SMILES: Clc1ncnc2c1cc(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl2N2O2S2/c7-5-3-1-4(14(8,11)12)13-6(3)10-2-9-5/h1-2H
• InChIKey: BUWGXOIEWUGBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorothieno[2,3-d]pyrimidine-6-sulfonyl chloride
• IUPAC Traditional name: 4-chlorothieno[2,3-d]pyrimidine-6-sulfonyl chloride
• Synonyms: 4-chlorothieno[2,3-d]pyrimidine-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD13700366
• PubChem SID: 164314582
• PubChem CID: 43455753

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.229743
• LogD (pH = 7.4): 2.2297432
• Log P: 2.2297432
• Molar Refractivity: 55.2352 cm^3
• Polarizability: 22.340847 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.355

Product Information

• Purity: 95%