1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene

C133H153Cl5F10O21S6 — CID 158278337

IUPAC1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
SMILESCCc1ccccc1C.COc1c(C)cccc1Cl.COc1cc(C)ccc1Cl.COc1cc(C)ccc1O.COc1ccc(C)c(O)c1.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.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)c1C.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc2c1OC(F)(F)O2.Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C9H12O2S.4C9H12.C8H6ClF3O.2C8H9ClO2S.2C8H9ClO.C8H7F3O2S.C8H8F2O2S.C8H6F2O2.C8H10O2S.2C8H10O2/c1-8-5-3-4-6-9(8)7-12(2,10)11;1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-3-9-7-5-4-6-8(9)2;1-5-2-3-7(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;1-6-3-4-7(9)8(5-6)10-2;1-6-4-3-5-7(9)8(6)10-2;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;1-7-4-3-5-8(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/h3-6H,7H2,1-2H3;3*4-6H,1-3H3;4-7H,3H2,1-2H3;2-4H,1H3;2*3-5H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2-5,8H,1H3;2-4H,1H3;3-6H,1-2H3;2*3-5,9H,1-2H3
InChIKeyGJWWNMCOSBBBAH-UHFFFAOYSA-N
MW2647.31 g/mol
LogP36.31
Rot. Bonds14

About 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene

1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene (PubChem CID 158278337) has the molecular formula C133H153Cl5F10O21S6 and a molecular weight of 2647.31 g/mol. Its IUPAC name is 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
PubChem CID158278337
Molecular FormulaC133H153Cl5F10O21S6
Molecular Weight2647.31 g/mol
Exact Mass2642.75
IUPAC Name1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
SMILESCCc1ccccc1C.COc1c(C)cccc1Cl.COc1cc(C)ccc1Cl.COc1cc(C)ccc1O.COc1ccc(C)c(O)c1.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.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)c1C.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc2c1OC(F)(F)O2.Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C9H12O2S.4C9H12.C8H6ClF3O.2C8H9ClO2S.2C8H9ClO.C8H7F3O2S.C8H8F2O2S.C8H6F2O2.C8H10O2S.2C8H10O2/c1-8-5-3-4-6-9(8)7-12(2,10)11;1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-3-9-7-5-4-6-8(9)2;1-5-2-3-7(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;1-6-3-4-7(9)8(5-6)10-2;1-6-4-3-5-7(9)8(6)10-2;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;1-7-4-3-5-8(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/h3-6H,7H2,1-2H3;3*4-6H,1-3H3;4-7H,3H2,1-2H3;2-4H,1H3;2*3-5H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2-5,8H,1H3;2-4H,1H3;3-6H,1-2H3;2*3-5,9H,1-2H3
InChIKeyGJWWNMCOSBBBAH-UHFFFAOYSA-N
XLogP36.31
TPSA309.91 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002647.31
LogP ≤ 536.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene?
The IUPAC name of 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene (CID 158278337) is 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene.
What is the SMILES notation for 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene?
The canonical SMILES for 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene is CCc1ccccc1C.COc1c(C)cccc1Cl.COc1cc(C)ccc1Cl.COc1cc(C)ccc1O.COc1ccc(C)c(O)c1.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.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)c1C.Cc1cccc(S(C)(=O)=O)c1.Cc1cccc2c1OC(F)(F)O2.Cc1ccccc1CS(C)(=O)=O.
What is the InChIKey of 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene?
The InChIKey is GJWWNMCOSBBBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S.4C9H12.C8H6ClF3O.2C8H9ClO2S.2C8H9ClO.C8H7F3O2S.C8H8F2O2S.C8H6F2O2.C8H10O2S.2C8H10O2/c1-8-5-3-4-6-9(8)7-12(2,10)11;1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-3-9-7-5-4-6-8(9)2;1-5-2-3-7(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;1-6-3-4-7(9)8(5-6)10-2;1-6-4-3-5-7(9)8(6)10-2;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;1-7-4-3-5-8(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/h3-6H,7H2,1-2H3;3*4-6H,1-3H3;4-7H,3H2,1-2H3;2-4H,1H3;2*3-5H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2-5,8H,1H3;2-4H,1H3;3-6H,1-2H3;2*3-5,9H,1-2H3.
What are the key properties of 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene?
1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene has a molecular weight of 2647.31 g/mol, XLogP of 36.31, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxy-3-methylbenzene;1-chloro-2-methoxy-4-methylbenzene;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;1-ethyl-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene is sourced from PubChem (CID 158278337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).