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

C21H23F3O4S — CID 58344177

IUPAC4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
SMILESCc1ccc(-c2ccc(S(=O)(=O)CC3CCC(O)CC3)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3O4S/c1-14-2-6-16(7-3-14)17-8-11-20(19(12-17)28-21(22,23)24)29(26,27)13-15-4-9-18(25)10-5-15/h2-3,6-8,11-12,15,18,25H,4-5,9-10,13H2,1H3
InChIKeyFIEYDDCMRQZIPW-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.89
Rot. Bonds5

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

4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol (PubChem CID 58344177) has the molecular formula C21H23F3O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
PubChem CID58344177
Molecular FormulaC21H23F3O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol
SMILESCc1ccc(-c2ccc(S(=O)(=O)CC3CCC(O)CC3)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H23F3O4S/c1-14-2-6-16(7-3-14)17-8-11-20(19(12-17)28-21(22,23)24)29(26,27)13-15-4-9-18(25)10-5-15/h2-3,6-8,11-12,15,18,25H,4-5,9-10,13H2,1H3
InChIKeyFIEYDDCMRQZIPW-UHFFFAOYSA-N
XLogP4.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol
CID 3000055
1-[3-[[4-(Difluoromethylsulfonyl)phenyl]methoxy]phenyl]ethanol
CID 71858076
(E)-1-(benzenesulfonyl)-1-fluoro-4-(4-methoxyphenyl)-2-phenylbut-3-en-2-ol
CID 135060995
1,1,1-Trifluoro-2-(4-methoxyphenyl)-3-(2-methoxyphenyl)sulfinylpropan-2-ol
CID 166447685
1,1,1-Trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 166447696
1,1,1-Trifluoro-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 166447766
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)butan-1-ol
CID 176436521
1-(Difluoromethyl)-2-methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917436
2-Methoxy-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-1-(trifluoromethyl)benzene
CID 22917725
1,2-Difluoro-4-(3-methoxy-4-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
CID 23451287
(3S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-2-ol
CID 53893223
2-[5-Fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol
CID 54307297

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol (CID 58344177) is 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol is Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC(O)CC3)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol?
The InChIKey is FIEYDDCMRQZIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4S/c1-14-2-6-16(7-3-14)17-8-11-20(19(12-17)28-21(22,23)24)29(26,27)13-15-4-9-18(25)10-5-15/h2-3,6-8,11-12,15,18,25H,4-5,9-10,13H2,1H3.
What are the key properties of 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol?
4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol has a molecular weight of 428.47 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 58344177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).