2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene

C164H201Cl2F11O21S6 — CID 160763847

About 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene

2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene (PubChem CID 160763847) has the molecular formula C164H201Cl2F11O21S6 and a molecular weight of 2980.68 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene.

Molecular Properties

• Compound Name: 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene
• PubChem CID: 160763847
• Molecular Formula: C164H201Cl2F11O21S6
• Molecular Weight: 2980.68 g/mol
• Exact Mass: 2977.22
• IUPAC Name: 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene
• SMILES: CCOc1ccccc1C.CCc1ccccc1C.COCc1ccccc1C.COc1c(C)cccc1C.COc1cc(C)ccc1O.COc1ccc(C)c(C)c1.COc1ccc(C)c(O)c1.COc1ccc(C)cc1C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)cc1S(C)(=O)=O.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.Cc1ccccc1CS(C)(=O)=O
• InChI: InChI=1S/C9H6F6.C9H12O2S.5C9H12O.5C9H12.2C8H9ClO2S.C8H7F3O2S.C8H8F2O2S.C8H10O2S.2C8H10O2/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-8-5-3-4-6-9(8)7-12(2,10)11;1-7-4-5-9(10-3)6-8(7)2;1-7-4-5-9(10-3)8(2)6-7;1-7-5-4-6-8(2)9(7)10-3;1-8-5-3-4-6-9(8)7-10-2;1-3-10-9-7-5-4-6-8(9)2;1-7-4-8(2)6-9(3)5-7;2*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;1-6-3-4-7(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;1-7-4-3-5-8(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;3-6H,7H2,1-2H3;3*4-6H,1-3H3;3-6H,7H2,1-2H3;4-7H,3H2,1-2H3;4*4-6H,1-3H3;4-7H,3H2,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2-5,8H,1H3;3-6H,1-2H3;2*3-5,9H,1-2H3
• InChIKey: RYKPDPUZMFPQFI-UHFFFAOYSA-N
• XLogP: 43.25
• TPSA: 309.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2980.68
LogP ≤ 5	43.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene?

The IUPAC name of 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene (CID 160763847) is 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene.

What is the SMILES notation for 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene?

The canonical SMILES for 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene is CCOc1ccccc1C.CCc1ccccc1C.COCc1ccccc1C.COc1c(C)cccc1C.COc1cc(C)ccc1O.COc1ccc(C)c(C)c1.COc1ccc(C)c(O)c1.COc1ccc(C)cc1C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)cc1S(C)(=O)=O.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.Cc1ccccc1CS(C)(=O)=O.

What is the InChIKey of 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene?

The InChIKey is RYKPDPUZMFPQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6.C9H12O2S.5C9H12O.5C9H12.2C8H9ClO2S.C8H7F3O2S.C8H8F2O2S.C8H10O2S.2C8H10O2/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-8-5-3-4-6-9(8)7-12(2,10)11;1-7-4-5-9(10-3)6-8(7)2;1-7-4-5-9(10-3)8(2)6-7;1-7-5-4-6-8(2)9(7)10-3;1-8-5-3-4-6-9(8)7-10-2;1-3-10-9-7-5-4-6-8(9)2;1-7-4-8(2)6-9(3)5-7;2*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;1-6-3-4-7(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;1-7-4-3-5-8(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;3-6H,7H2,1-2H3;3*4-6H,1-3H3;3-6H,7H2,1-2H3;4-7H,3H2,1-2H3;4*4-6H,1-3H3;4-7H,3H2,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2-5,8H,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;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene?

2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene has a molecular weight of 2980.68 g/mol, XLogP of 43.25, 18 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-methyl-4-methylsulfonylbenzene;4-chloro-1-methyl-2-methylsulfonylbenzene;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,4-dimethylbenzene;2-methoxy-1,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;2-methoxy-4-methylphenol;5-methoxy-2-methylphenol;1-methyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3-methylsulfonylbenzene;1-methyl-2-(methylsulfonylmethyl)benzene;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene is sourced from PubChem (CID 160763847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).