6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride

C8H4ClF3N2O2S2 — CID 131293406

IUPAC6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(SC(F)(F)F)cc2[nH]cnc12
InChIInChI=1S/C8H4ClF3N2O2S2/c9-18(15,16)6-2-4(17-8(10,11)12)1-5-7(6)14-3-13-5/h1-3H,(H,13,14)
InChIKeyMSQDGEQPIACHBV-UHFFFAOYSA-N
MW316.71 g/mol
LogP3.10
Rot. Bonds2

About 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride

6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride (PubChem CID 131293406) has the molecular formula C8H4ClF3N2O2S2 and a molecular weight of 316.71 g/mol. Its IUPAC name is 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride
PubChem CID131293406
Molecular FormulaC8H4ClF3N2O2S2
Molecular Weight316.71 g/mol
Exact Mass315.94
IUPAC Name6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(SC(F)(F)F)cc2[nH]cnc12
InChIInChI=1S/C8H4ClF3N2O2S2/c9-18(15,16)6-2-4(17-8(10,11)12)1-5-7(6)14-3-13-5/h1-3H,(H,13,14)
InChIKeyMSQDGEQPIACHBV-UHFFFAOYSA-N
XLogP3.10
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(trifluoromethoxy)-1H-benzimidazole-5-sulfonyl chloride
CID 131392639
2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131624590
7-methylsulfanyl-3H-benzimidazole-5-sulfonyl chloride
CID 131440409
4-(difluoromethoxy)-1H-benzimidazole-5-sulfonyl chloride
CID 131502091
sodium 6-sulfo-1H-benzimidazole-4-sulfonate
CID 141120653
6-bromo-3H-benzimidazole-5-sulfonyl chloride
CID 130892663
4-fluoro-6-methylsulfanyl-1H-benzimidazole
CID 130838314
4-(trifluoromethylsulfanyl)-1H-benzimidazole-5-carbaldehyde
CID 131606795
6-nitro-1H-benzimidazole-5-sulfonyl chloride
CID 137214254
6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride
CID 131522980
7-amino-3H-benzimidazole-5-sulfonic acid
CID 119093071
6-(trifluoromethylsulfanyl)-1H-indole
CID 142476966

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride?
The IUPAC name of 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride (CID 131293406) is 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride.
What is the SMILES notation for 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride?
The canonical SMILES for 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cc(SC(F)(F)F)cc2[nH]cnc12.
What is the InChIKey of 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride?
The InChIKey is MSQDGEQPIACHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N2O2S2/c9-18(15,16)6-2-4(17-8(10,11)12)1-5-7(6)14-3-13-5/h1-3H,(H,13,14).
What are the key properties of 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride?
6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride has a molecular weight of 316.71 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride is sourced from PubChem (CID 131293406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).