2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline

C79H105Cl4F7N2O11S5 — CID 162184313

IUPAC2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline
SMILESCC(=O)Cc1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(CS(=O)(=O)C(C)C)cc1Cl.CC(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F.CC(C)c1ccc(CS(C)(=O)=O)cc1Cl.CC(C)c1ccc(N)cc1C(F)(F)F.CC(C)c1ccc(S(N)(=O)=O)cc1F.CCS(=O)(=O)Cc1ccc(C(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClO2S.C12H17ClO2S.C12H15ClO.C12H15F3O2S.C11H15ClO2S.C10H12F3N.C9H12FNO2S/c1-9(2)12-6-5-11(7-13(12)14)8-17(15,16)10(3)4;1-4-16(14,15)8-10-5-6-11(9(2)3)12(13)7-10;1-8(2)11-5-4-10(6-9(3)14)7-12(11)13;1-8(2)10-5-4-9(7-18(3,16)17)6-11(10)12(13,14)15;1-8(2)10-5-4-9(6-11(10)12)7-15(3,13)14;1-6(2)8-4-3-7(14)5-9(8)10(11,12)13;1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h5-7,9-10H,8H2,1-4H3;5-7,9H,4,8H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-6H,14H2,1-2H3;3-6H,1-2H3,(H2,11,12,13)
InChIKeyZPLMSVRVRBCRDQ-UHFFFAOYSA-N
MW1693.84 g/mol
LogP22.17
Rot. Bonds20

About 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline

2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline (PubChem CID 162184313) has the molecular formula C79H105Cl4F7N2O11S5 and a molecular weight of 1693.84 g/mol. Its IUPAC name is 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline
PubChem CID162184313
Molecular FormulaC79H105Cl4F7N2O11S5
Molecular Weight1693.84 g/mol
Exact Mass1690.50
IUPAC Name2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline
SMILESCC(=O)Cc1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(CS(=O)(=O)C(C)C)cc1Cl.CC(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F.CC(C)c1ccc(CS(C)(=O)=O)cc1Cl.CC(C)c1ccc(N)cc1C(F)(F)F.CC(C)c1ccc(S(N)(=O)=O)cc1F.CCS(=O)(=O)Cc1ccc(C(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClO2S.C12H17ClO2S.C12H15ClO.C12H15F3O2S.C11H15ClO2S.C10H12F3N.C9H12FNO2S/c1-9(2)12-6-5-11(7-13(12)14)8-17(15,16)10(3)4;1-4-16(14,15)8-10-5-6-11(9(2)3)12(13)7-10;1-8(2)11-5-4-10(6-9(3)14)7-12(11)13;1-8(2)10-5-4-9(7-18(3,16)17)6-11(10)12(13,14)15;1-8(2)10-5-4-9(6-11(10)12)7-15(3,13)14;1-6(2)8-4-3-7(14)5-9(8)10(11,12)13;1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h5-7,9-10H,8H2,1-4H3;5-7,9H,4,8H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-6H,14H2,1-2H3;3-6H,1-2H3,(H2,11,12,13)
InChIKeyZPLMSVRVRBCRDQ-UHFFFAOYSA-N
XLogP22.17
TPSA239.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.84
LogP ≤ 522.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline with MolForge

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Related Compounds

4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 162184314
2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene
CID 162184316
4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
CID 81117982
2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]acetic acid
CID 69474334
2-chloro-4-(propan-2-ylsulfonylmethyl)phenol
CID 117220121
1-(4-chloro-3-propan-2-ylphenyl)propan-2-one
CID 157171758
1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
CID 67391018
1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one
CID 115006083
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 167629822
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
CID 89027463
3-fluoro-4-(2-methylpropanoyl)benzenesulfonamide
CID 70968674

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline (CID 162184313) is 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline is CC(=O)Cc1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(CS(=O)(=O)C(C)C)cc1Cl.CC(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F.CC(C)c1ccc(CS(C)(=O)=O)cc1Cl.CC(C)c1ccc(N)cc1C(F)(F)F.CC(C)c1ccc(S(N)(=O)=O)cc1F.CCS(=O)(=O)Cc1ccc(C(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline?
The InChIKey is ZPLMSVRVRBCRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S.C12H17ClO2S.C12H15ClO.C12H15F3O2S.C11H15ClO2S.C10H12F3N.C9H12FNO2S/c1-9(2)12-6-5-11(7-13(12)14)8-17(15,16)10(3)4;1-4-16(14,15)8-10-5-6-11(9(2)3)12(13)7-10;1-8(2)11-5-4-10(6-9(3)14)7-12(11)13;1-8(2)10-5-4-9(7-18(3,16)17)6-11(10)12(13,14)15;1-8(2)10-5-4-9(6-11(10)12)7-15(3,13)14;1-6(2)8-4-3-7(14)5-9(8)10(11,12)13;1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h5-7,9-10H,8H2,1-4H3;5-7,9H,4,8H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-6,8H,7H2,1-3H3;4-6,8H,7H2,1-3H3;3-6H,14H2,1-2H3;3-6H,1-2H3,(H2,11,12,13).
What are the key properties of 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline?
2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline has a molecular weight of 1693.84 g/mol, XLogP of 22.17, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 162184313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).