2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole

C9H7F3N2O3S — CID 11507419

IUPAC2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
SMILESCS(=O)(=O)c1nc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C9H7F3N2O3S/c1-18(15,16)8-13-6-3-2-5(4-7(6)14-8)17-9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKeyKLVPHYXSUSITMJ-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.87
Rot. Bonds2

About 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole

2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole (PubChem CID 11507419) has the molecular formula C9H7F3N2O3S and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
PubChem CID11507419
Molecular FormulaC9H7F3N2O3S
Molecular Weight280.23 g/mol
Exact Mass280.01
IUPAC Name2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
SMILESCS(=O)(=O)c1nc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C9H7F3N2O3S/c1-18(15,16)8-13-6-3-2-5(4-7(6)14-8)17-9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKeyKLVPHYXSUSITMJ-UHFFFAOYSA-N
XLogP1.87
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-methylsulfonyl-7-(trifluoromethoxy)-1H-quinolin-4-one
CID 67946471
N-methyl-N-[2-[methyl-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]amino]ethyl]ethenesulfonamide
CID 170103356
6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole
CID 71519004
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
2-naphthalen-1-yl-6-(trifluoromethoxy)-1H-benzimidazole
CID 155599071
5-fluoro-6-methyl-2-methylsulfonyl-1H-benzimidazole
CID 90821607
methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
CID 144728382
5-[[(2-methylsulfonyl-3H-benzimidazol-5-yl)amino]methoxy]benzene-1,3-disulfonic acid
CID 118347006
2-[(2S)-pyrrolidin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 86637332
2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole
CID 135804578
bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium
CID 161029747
N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide
CID 123698941

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole?
The IUPAC name of 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole (CID 11507419) is 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole is CS(=O)(=O)c1nc2ccc(OC(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole?
The InChIKey is KLVPHYXSUSITMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3S/c1-18(15,16)8-13-6-3-2-5(4-7(6)14-8)17-9(10,11)12/h2-4H,1H3,(H,13,14).
What are the key properties of 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole?
2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole has a molecular weight of 280.23 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 11507419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).