1,1-dioxo-2H,3H,5H-1λ6,5-[1λ6]thieno[2,3-c]pyrrole-4-sulfonyl chloride

• ChemBase ID: 281506
• Molecular Formular: C6H6ClNO4S2
• Molecular Mass: 255.69914
• Monoisotopic Mass: 254.94267736
• SMILES: c12c(c(S(=O)(=O)Cl)[nH]c2)CCS1(=O)=O
• Canonical SMILES: ClS(=O)(=O)c1[nH]cc2c1CCS2(=O)=O
• InChI: InChI=1S/C6H6ClNO4S2/c7-14(11,12)6-4-1-2-13(9,10)5(4)3-8-6/h3,8H,1-2H2
• InChIKey: YQIDYDXPPYGKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-2H,3H,5H-1λ^6,5-[1λ^6]thieno[2,3-c]pyrrole-4-sulfonyl chloride
• IUPAC Traditional name: 1,1-dioxo-2H,3H,5H-1λ^6,5-[1λ^6]thieno[2,3-c]pyrrole-4-sulfonyl chloride
• Synonyms: 3,5-dihydro-2H-thieno[2,3-c]pyrrole-4-sulfonyl chloride 1,1-dioxide

Database IDs

• MDL Number: MFCD12913290
• PubChem SID: 180667037
• PubChem CID: 45792640

CALCULATED PROPERTIES

• Acid pKa: 4.710414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6441772
• LogD (pH = 7.4): -1.2858868
• Log P: 0.12111023
• Molar Refractivity: 51.4945 cm^3
• Polarizability: 21.456224 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.17

Product Information

• Purity: 95%