2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine

C86H86ClF12N5O11S7 — CID 163660222

IUPAC2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine
SMILESC=S(C)(=O)c1ccc(C)c(C(F)(F)F)c1.C=S(C)(=O)c1ccc(C)c(F)c1.C=S(C)(=O)c1ccc(C)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(F)cc1C(F)(F)F.Cc1ccc(S(C)(=O)=O)nc1.Cc1cccnc1S(=O)(=O)c1ccc(Cl)cc1.Cc1cccnc1S(=O)(=O)c1ccc(F)cc1.Cc1cccnc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10ClNO2S.C12H10FNO2S.C12H11NO2S.C10H11F3OS.C9H11FOS.C9H12OS.C8H6F4.C7H6F3N.C7H9NO2S/c2*1-9-3-2-8-14-12(9)17(15,16)11-6-4-10(13)5-7-11;1-10-6-5-9-13-12(10)16(14,15)11-7-3-2-4-8-11;1-7-4-5-8(15(2,3)14)6-9(7)10(11,12)13;1-7-4-5-8(6-9(7)10)12(2,3)11;1-8-4-6-9(7-5-8)11(2,3)10;1-5-2-3-6(9)4-7(5)8(10,11)12;1-5-2-3-6(11-4-5)7(8,9)10;1-6-3-4-7(8-5-6)11(2,9)10/h2*2-8H,1H3;2-9H,1H3;4-6H,2H2,1,3H3;4-6H,2H2,1,3H3;4-7H,2H2,1,3H3;2-4H,1H3;2-4H,1H3;3-5H,1-2H3
InChIKeyITTOHXTWFNHIKN-UHFFFAOYSA-N
MW1853.56 g/mol
LogP20.07
Rot. Bonds10

About 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine

2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine (PubChem CID 163660222) has the molecular formula C86H86ClF12N5O11S7 and a molecular weight of 1853.56 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine
PubChem CID163660222
Molecular FormulaC86H86ClF12N5O11S7
Molecular Weight1853.56 g/mol
Exact Mass1851.39
IUPAC Name2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine
SMILESC=S(C)(=O)c1ccc(C)c(C(F)(F)F)c1.C=S(C)(=O)c1ccc(C)c(F)c1.C=S(C)(=O)c1ccc(C)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(F)cc1C(F)(F)F.Cc1ccc(S(C)(=O)=O)nc1.Cc1cccnc1S(=O)(=O)c1ccc(Cl)cc1.Cc1cccnc1S(=O)(=O)c1ccc(F)cc1.Cc1cccnc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10ClNO2S.C12H10FNO2S.C12H11NO2S.C10H11F3OS.C9H11FOS.C9H12OS.C8H6F4.C7H6F3N.C7H9NO2S/c2*1-9-3-2-8-14-12(9)17(15,16)11-6-4-10(13)5-7-11;1-10-6-5-9-13-12(10)16(14,15)11-7-3-2-4-8-11;1-7-4-5-8(15(2,3)14)6-9(7)10(11,12)13;1-7-4-5-8(6-9(7)10)12(2,3)11;1-8-4-6-9(7-5-8)11(2,3)10;1-5-2-3-6(9)4-7(5)8(10,11)12;1-5-2-3-6(11-4-5)7(8,9)10;1-6-3-4-7(8-5-6)11(2,9)10/h2*2-8H,1H3;2-9H,1H3;4-6H,2H2,1,3H3;4-6H,2H2,1,3H3;4-7H,2H2,1,3H3;2-4H,1H3;2-4H,1H3;3-5H,1-2H3
InChIKeyITTOHXTWFNHIKN-UHFFFAOYSA-N
XLogP20.07
TPSA252.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms122
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001853.56
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine?
The IUPAC name of 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine (CID 163660222) is 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine is C=S(C)(=O)c1ccc(C)c(C(F)(F)F)c1.C=S(C)(=O)c1ccc(C)c(F)c1.C=S(C)(=O)c1ccc(C)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(F)cc1C(F)(F)F.Cc1ccc(S(C)(=O)=O)nc1.Cc1cccnc1S(=O)(=O)c1ccc(Cl)cc1.Cc1cccnc1S(=O)(=O)c1ccc(F)cc1.Cc1cccnc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine?
The InChIKey is ITTOHXTWFNHIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S.C12H10FNO2S.C12H11NO2S.C10H11F3OS.C9H11FOS.C9H12OS.C8H6F4.C7H6F3N.C7H9NO2S/c2*1-9-3-2-8-14-12(9)17(15,16)11-6-4-10(13)5-7-11;1-10-6-5-9-13-12(10)16(14,15)11-7-3-2-4-8-11;1-7-4-5-8(15(2,3)14)6-9(7)10(11,12)13;1-7-4-5-8(6-9(7)10)12(2,3)11;1-8-4-6-9(7-5-8)11(2,3)10;1-5-2-3-6(9)4-7(5)8(10,11)12;1-5-2-3-6(11-4-5)7(8,9)10;1-6-3-4-7(8-5-6)11(2,9)10/h2*2-8H,1H3;2-9H,1H3;4-6H,2H2,1,3H3;4-6H,2H2,1,3H3;4-7H,2H2,1,3H3;2-4H,1H3;2-4H,1H3;3-5H,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine?
2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine has a molecular weight of 1853.56 g/mol, XLogP of 20.07, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-methylpyridine;2-(4-chlorophenyl)sulfonyl-3-methylpyridine;(3-fluoro-4-methylphenyl)-methyl-methylidene-oxo-λ6-sulfane;4-fluoro-1-methyl-2-(trifluoromethyl)benzene;2-(4-fluorophenyl)sulfonyl-3-methylpyridine;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methyl-methylidene-[4-methyl-3-(trifluoromethyl)phenyl]-oxo-λ6-sulfane;5-methyl-2-methylsulfonylpyridine;5-methyl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 163660222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).