[1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol

C21H21F3O4S — CID 10622336

IUPAC[1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C21H21F3O4S/c1-29(27,28)17-8-4-15(5-9-17)19-11-20(12-25,13-26)10-18(19)14-2-6-16(7-3-14)21(22,23)24/h2-9,25-26H,10-13H2,1H3
InChIKeyRFQJLCMBNGCMKI-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.78
Rot. Bonds5

About [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol

[1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol (PubChem CID 10622336) has the molecular formula C21H21F3O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol.

Molecular Properties

Compound Name[1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol
PubChem CID10622336
Molecular FormulaC21H21F3O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name[1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C21H21F3O4S/c1-29(27,28)17-8-4-15(5-9-17)19-11-20(12-25,13-26)10-18(19)14-2-6-16(7-3-14)21(22,23)24/h2-9,25-26H,10-13H2,1H3
InChIKeyRFQJLCMBNGCMKI-UHFFFAOYSA-N
XLogP3.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol?
The IUPAC name of [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol (CID 10622336) is [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol.
What is the SMILES notation for [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol?
The canonical SMILES for [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol is CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(CO)(CO)C2)cc1.
What is the InChIKey of [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol?
The InChIKey is RFQJLCMBNGCMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4S/c1-29(27,28)17-8-4-15(5-9-17)19-11-20(12-25,13-26)10-18(19)14-2-6-16(7-3-14)21(22,23)24/h2-9,25-26H,10-13H2,1H3.
What are the key properties of [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol?
[1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol has a molecular weight of 426.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-en-1-yl]methanol is sourced from PubChem (CID 10622336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).