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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene

C176H217Cl2F11O18S4 — CID 160618472

IUPAC2-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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene
SMILESCCOc1ccccc1C.CCc1ccccc1C.COCc1ccccc1C.COc1c(C)cccc1C.COc1cc(C)ccc1C.COc1cc(C)ccc1C.COc1ccc(C)c(C)c1.COc1ccc(C)cc1C.COc1ccc(C)cc1C.COc1cccc(C)c1C.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.Cc1cccc2c1OCC2
InChIInChI=1S/C9H6F6.C9H10O.9C9H12O.5C9H12.2C8H9ClO2S.C8H7F3O2S.C8H8F2O2S/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-3-2-4-8-5-6-10-9(7)8;1-7-4-5-9(10-3)6-8(7)2;2*1-7-4-5-9(10-3)8(2)6-7;2*1-7-4-5-8(2)9(6-7)10-3;1-7-5-4-6-9(10-3)8(7)2;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/h2-4H,1H3;2-4H,5-6H2,1H3;7*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
InChIKeyRGJXMCFFIAENSC-UHFFFAOYSA-N
MW3028.81 g/mol
LogP48.07
Rot. Bonds17

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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene (PubChem CID 160618472) has the molecular formula C176H217Cl2F11O18S4 and a molecular weight of 3028.81 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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene
PubChem CID160618472
Molecular FormulaC176H217Cl2F11O18S4
Molecular Weight3028.81 g/mol
Exact Mass3025.41
IUPAC Name2-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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene
SMILESCCOc1ccccc1C.CCc1ccccc1C.COCc1ccccc1C.COc1c(C)cccc1C.COc1cc(C)ccc1C.COc1cc(C)ccc1C.COc1ccc(C)c(C)c1.COc1ccc(C)cc1C.COc1ccc(C)cc1C.COc1cccc(C)c1C.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.Cc1cccc2c1OCC2
InChIInChI=1S/C9H6F6.C9H10O.9C9H12O.5C9H12.2C8H9ClO2S.C8H7F3O2S.C8H8F2O2S/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-3-2-4-8-5-6-10-9(7)8;1-7-4-5-9(10-3)6-8(7)2;2*1-7-4-5-9(10-3)8(2)6-7;2*1-7-4-5-8(2)9(6-7)10-3;1-7-5-4-6-9(10-3)8(7)2;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/h2-4H,1H3;2-4H,5-6H2,1H3;7*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
InChIKeyRGJXMCFFIAENSC-UHFFFAOYSA-N
XLogP48.07
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003028.81
LogP ≤ 548.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene 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;1-(difluoromethylsulfonyl)-4-methylbenzene;1-ethoxy-2-methylbenzene;1-ethyl-2-methylbenzene;1-methoxy-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene (CID 160618472) 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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;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)ccc1C.COc1cc(C)ccc1C.COc1ccc(C)c(C)c1.COc1ccc(C)cc1C.COc1ccc(C)cc1C.COc1cccc(C)c1C.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.Cc1cccc2c1OCC2.
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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene?
The InChIKey is RGJXMCFFIAENSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6.C9H10O.9C9H12O.5C9H12.2C8H9ClO2S.C8H7F3O2S.C8H8F2O2S/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-3-2-4-8-5-6-10-9(7)8;1-7-4-5-9(10-3)6-8(7)2;2*1-7-4-5-9(10-3)8(2)6-7;2*1-7-4-5-8(2)9(6-7)10-3;1-7-5-4-6-9(10-3)8(7)2;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/h2-4H,1H3;2-4H,5-6H2,1H3;7*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.
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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene has a molecular weight of 3028.81 g/mol, XLogP of 48.07, 17 rotatable bonds, 0 hydrogen bond donors, and 18 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-2,3-dimethylbenzene;bis(1-methoxy-2,4-dimethylbenzene);2-methoxy-1,3-dimethylbenzene;bis(2-methoxy-1,4-dimethylbenzene);4-methoxy-1,2-dimethylbenzene;1-(methoxymethyl)-2-methylbenzene;1-methyl-3,5-bis(trifluoromethyl)benzene;7-methyl-2,3-dihydro-1-benzofuran;1-methyl-4-(trifluoromethylsulfonyl)benzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene is sourced from PubChem (CID 160618472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).