4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol

C20H19Cl2F3O4S — CID 58344179

IUPAC4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
SMILESO=S(=O)(CC1CCC(O)CC1)c1ccc(-c2ccc(Cl)cc2Cl)cc1OC(F)(F)F
InChIInChI=1S/C20H19Cl2F3O4S/c21-14-4-7-16(17(22)10-14)13-3-8-19(18(9-13)29-20(23,24)25)30(27,28)11-12-1-5-15(26)6-2-12/h3-4,7-10,12,15,26H,1-2,5-6,11H2
InChIKeyFLJZTGWWDQJBPY-UHFFFAOYSA-N
MW483.34 g/mol
LogP5.88
Rot. Bonds5

About 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol

4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol (PubChem CID 58344179) has the molecular formula C20H19Cl2F3O4S and a molecular weight of 483.34 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
PubChem CID58344179
Molecular FormulaC20H19Cl2F3O4S
Molecular Weight483.34 g/mol
Exact Mass482.03
IUPAC Name4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
SMILESO=S(=O)(CC1CCC(O)CC1)c1ccc(-c2ccc(Cl)cc2Cl)cc1OC(F)(F)F
InChIInChI=1S/C20H19Cl2F3O4S/c21-14-4-7-16(17(22)10-14)13-3-8-19(18(9-13)29-20(23,24)25)30(27,28)11-12-1-5-15(26)6-2-12/h3-4,7-10,12,15,26H,1-2,5-6,11H2
InChIKeyFLJZTGWWDQJBPY-UHFFFAOYSA-N
XLogP5.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dichloro-5-[2-(4-ethylsulfonylphenyl)ethoxy]-2-[2-(trifluoromethoxy)phenyl]benzene
CID 162675227
1,3-Dichloro-5-[(4-ethylsulfonylphenyl)methoxymethyl]-2-[2-(trifluoromethoxy)phenyl]benzene
CID 162665258
4-[[4-(4-Methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
CID 58344177
4-[[4-(2,4-Difluorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
CID 58344200
4-(2,4-Dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene
CID 58344222
1-[5-(4-Chlorophenyl)-2-methylsulfonylphenoxy]-3-methylbutan-2-ol
CID 174431102

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol (CID 58344179) is 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol is O=S(=O)(CC1CCC(O)CC1)c1ccc(-c2ccc(Cl)cc2Cl)cc1OC(F)(F)F.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol?
The InChIKey is FLJZTGWWDQJBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3O4S/c21-14-4-7-16(17(22)10-14)13-3-8-19(18(9-13)29-20(23,24)25)30(27,28)11-12-1-5-15(26)6-2-12/h3-4,7-10,12,15,26H,1-2,5-6,11H2.
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol?
4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol has a molecular weight of 483.34 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 58344179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).