2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene

C96H95Cl3F11N3O17S5 — CID 159864879

IUPAC2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCOc1cc(C)ccc1O.COc1ccc(C)c(O)c1.Cc1ccc(C#N)cc1F.Cc1ccc(Cl)cc1S(C)(=O)=O.Cc1ccc(OC(F)(F)F)c(Cl)c1.Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.Cc1ccc(S(=O)(=O)C(F)F)cc1.Cc1ccc(S(C)(=O)=O)cc1Cl.Cc1cccc(C#N)c1.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc2c1OC(F)(F)O2.Cc1ccccc1C#N
InChIInChI=1S/C8H6ClF3O.2C8H9ClO2S.C8H7F3O2S.C8H8F2O2S.C8H6F2O2.C8H6FN.2C8H7N.C8H10O2S.2C8H10O2/c1-5-2-3-7(6(9)4-5)13-8(10,11)12;1-6-3-4-7(5-8(6)9)12(2,10)11;1-6-3-4-7(9)5-8(6)12(2,10)11;1-6-2-4-7(5-3-6)14(12,13)8(9,10)11;1-6-2-4-7(5-3-6)13(11,12)8(9)10;1-5-3-2-4-6-7(5)12-8(9,10)11-6;1-6-2-3-7(5-10)4-8(6)9;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-4-3-5-8(6-7)11(2,9)10;1-6-3-4-7(10-2)5-8(6)9;1-6-3-4-7(9)8(5-6)10-2/h2-4H,1H3;2*3-5H,1-2H3;2-5H,1H3;2-5,8H,1H3;2-4H,1H3;2-4H,1H3;2*2-5H,1H3;3-6H,1-2H3;2*3-5,9H,1-2H3
InChIKeyNRPKUVHZSSQHOY-UHFFFAOYSA-N
MW2038.49 g/mol
LogP24.80
Rot. Bonds9

About 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene

2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene (PubChem CID 159864879) has the molecular formula C96H95Cl3F11N3O17S5 and a molecular weight of 2038.49 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene
PubChem CID159864879
Molecular FormulaC96H95Cl3F11N3O17S5
Molecular Weight2038.49 g/mol
Exact Mass2035.42
IUPAC Name2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCOc1cc(C)ccc1O.COc1ccc(C)c(O)c1.Cc1ccc(C#N)cc1F.Cc1ccc(Cl)cc1S(C)(=O)=O.Cc1ccc(OC(F)(F)F)c(Cl)c1.Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.Cc1ccc(S(=O)(=O)C(F)F)cc1.Cc1ccc(S(C)(=O)=O)cc1Cl.Cc1cccc(C#N)c1.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc2c1OC(F)(F)O2.Cc1ccccc1C#N
InChIInChI=1S/C8H6ClF3O.2C8H9ClO2S.C8H7F3O2S.C8H8F2O2S.C8H6F2O2.C8H6FN.2C8H7N.C8H10O2S.2C8H10O2/c1-5-2-3-7(6(9)4-5)13-8(10,11)12;1-6-3-4-7(5-8(6)9)12(2,10)11;1-6-3-4-7(9)5-8(6)12(2,10)11;1-6-2-4-7(5-3-6)14(12,13)8(9,10)11;1-6-2-4-7(5-3-6)13(11,12)8(9)10;1-5-3-2-4-6-7(5)12-8(9,10)11-6;1-6-2-3-7(5-10)4-8(6)9;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-4-3-5-8(6-7)11(2,9)10;1-6-3-4-7(10-2)5-8(6)9;1-6-3-4-7(9)8(5-6)10-2/h2-4H,1H3;2*3-5H,1-2H3;2-5H,1H3;2-5,8H,1H3;2-4H,1H3;2-4H,1H3;2*2-5H,1H3;3-6H,1-2H3;2*3-5,9H,1-2H3
InChIKeyNRPKUVHZSSQHOY-UHFFFAOYSA-N
XLogP24.80
TPSA328.68 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002038.49
LogP ≤ 524.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene (CID 159864879) is 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene is COc1cc(C)ccc1O.COc1ccc(C)c(O)c1.Cc1ccc(C#N)cc1F.Cc1ccc(Cl)cc1S(C)(=O)=O.Cc1ccc(OC(F)(F)F)c(Cl)c1.Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.Cc1ccc(S(=O)(=O)C(F)F)cc1.Cc1ccc(S(C)(=O)=O)cc1Cl.Cc1cccc(C#N)c1.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc2c1OC(F)(F)O2.Cc1ccccc1C#N.
What is the InChIKey of 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is NRPKUVHZSSQHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O.2C8H9ClO2S.C8H7F3O2S.C8H8F2O2S.C8H6F2O2.C8H6FN.2C8H7N.C8H10O2S.2C8H10O2/c1-5-2-3-7(6(9)4-5)13-8(10,11)12;1-6-3-4-7(5-8(6)9)12(2,10)11;1-6-3-4-7(9)5-8(6)12(2,10)11;1-6-2-4-7(5-3-6)14(12,13)8(9,10)11;1-6-2-4-7(5-3-6)13(11,12)8(9)10;1-5-3-2-4-6-7(5)12-8(9,10)11-6;1-6-2-3-7(5-10)4-8(6)9;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;1-7-4-3-5-8(6-7)11(2,9)10;1-6-3-4-7(10-2)5-8(6)9;1-6-3-4-7(9)8(5-6)10-2/h2-4H,1H3;2*3-5H,1-2H3;2-5H,1H3;2-5,8H,1H3;2-4H,1H3;2-4H,1H3;2*2-5H,1H3;3-6H,1-2H3;2*3-5,9H,1-2H3.
What are the key properties of 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene?
2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 2038.49 g/mol, XLogP of 24.80, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;2-chloro-4-methyl-1-(trifluoromethoxy)benzene;2,2-difluoro-4-methyl-1,3-benzodioxole;1-(difluoromethylsulfonyl)-4-methylbenzene;3-fluoro-4-methylbenzonitrile;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;2-methylbenzonitrile;3-methylbenzonitrile;1-methyl-3-methylsulfonylbenzene;1-methyl-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 159864879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).