[3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol

C20H19F3O4S — CID 19935679

IUPAC[3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol
SMILESCS(=O)(=O)c1ccc(C2C=C(C(O)O)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3O4S/c1-28(26,27)16-8-4-13(5-9-16)18-11-14(19(24)25)10-17(18)12-2-6-15(7-3-12)20(21,22)23/h2-9,11,17-19,24-25H,10H2,1H3
InChIKeyCXJTWDIXUAWMBB-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.62
Rot. Bonds4

About [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol

[3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol (PubChem CID 19935679) has the molecular formula C20H19F3O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol.

Molecular Properties

Compound Name[3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol
PubChem CID19935679
Molecular FormulaC20H19F3O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name[3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol
SMILESCS(=O)(=O)c1ccc(C2C=C(C(O)O)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3O4S/c1-28(26,27)16-8-4-13(5-9-16)18-11-14(19(24)25)10-17(18)12-2-6-15(7-3-12)20(21,22)23/h2-9,11,17-19,24-25H,10H2,1H3
InChIKeyCXJTWDIXUAWMBB-UHFFFAOYSA-N
XLogP3.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylsulfonylphenyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 91052710
1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279
1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917692
1-[4-fluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917511
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
1-[3-methyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370383
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374
3-(4-methylsulfonylanilino)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 70682750
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
5-(4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 118855465

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol?
The IUPAC name of [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol (CID 19935679) is [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol.
What is the SMILES notation for [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol?
The canonical SMILES for [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol is CS(=O)(=O)c1ccc(C2C=C(C(O)O)CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol?
The InChIKey is CXJTWDIXUAWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4S/c1-28(26,27)16-8-4-13(5-9-16)18-11-14(19(24)25)10-17(18)12-2-6-15(7-3-12)20(21,22)23/h2-9,11,17-19,24-25H,10H2,1H3.
What are the key properties of [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol?
[3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol has a molecular weight of 412.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methanediol is sourced from PubChem (CID 19935679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).