6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole

C11H11F3N2O3S — CID 141252312

IUPAC6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole
SMILESCCCS(=O)(=O)c1cc2[nH]cnc2cc1OC(F)(F)F
InChIInChI=1S/C11H11F3N2O3S/c1-2-3-20(17,18)10-5-8-7(15-6-16-8)4-9(10)19-11(12,13)14/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyAGUBJSAQFALKBO-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.65
Rot. Bonds4

About 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole

6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole (PubChem CID 141252312) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole
PubChem CID141252312
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole
SMILESCCCS(=O)(=O)c1cc2[nH]cnc2cc1OC(F)(F)F
InChIInChI=1S/C11H11F3N2O3S/c1-2-3-20(17,18)10-5-8-7(15-6-16-8)4-9(10)19-11(12,13)14/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyAGUBJSAQFALKBO-UHFFFAOYSA-N
XLogP2.65
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(trifluoromethoxy)-3H-benzimidazol-5-ol
CID 131326184
5-chloro-6-[4-(trifluoromethoxy)phenyl]sulfonyl-1H-benzimidazole
CID 141252380
4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole
CID 159077762
6-bromo-3H-benzimidazole-5-sulfonyl chloride
CID 130892663
4-propylsulfonyl-6-(trifluoromethyl)pyridin-3-amine
CID 106748688
7-(trifluoromethoxy)-3H-benzimidazol-5-ol
CID 131326183
2-(3H-benzimidazol-5-ylsulfonyl)-2-methylpropan-1-amine
CID 116855215
6-propan-2-ylsulfonyl-2-pyrazol-1-yl-5-(trifluoromethoxy)-1H-benzimidazole
CID 141443546
5-methylsulfinyl-6-(trifluoromethyl)-1H-benzimidazole
CID 175904809
6-(2,2-dimethylpropyl)-1H-benzimidazole
CID 58236536
4-(trifluoromethoxy)-1H-benzimidazole-5-sulfonyl chloride
CID 131392639
2-(3H-benzimidazol-5-yl)propane-2-sulfonyl chloride
CID 116866400

Frequently Asked Questions

What is the IUPAC name of 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole?
The IUPAC name of 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole (CID 141252312) is 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole is CCCS(=O)(=O)c1cc2[nH]cnc2cc1OC(F)(F)F.
What is the InChIKey of 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole?
The InChIKey is AGUBJSAQFALKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-2-3-20(17,18)10-5-8-7(15-6-16-8)4-9(10)19-11(12,13)14/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole?
6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole has a molecular weight of 308.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propylsulfonyl-5-(trifluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 141252312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).