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

C20H21FO4S — CID 10090938

IUPAC[3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C20H21FO4S/c1-26(24,25)17-8-4-15(5-9-17)19-11-20(12-22,13-23)10-18(19)14-2-6-16(21)7-3-14/h2-9,22-23H,10-13H2,1H3
InChIKeyPYPPETBYPKVPDT-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.90
Rot. Bonds5

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

[3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol (PubChem CID 10090938) has the molecular formula C20H21FO4S and a molecular weight of 376.45 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
PubChem CID10090938
Molecular FormulaC20H21FO4S
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name[3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C20H21FO4S/c1-26(24,25)17-8-4-15(5-9-17)19-11-20(12-22,13-23)10-18(19)14-2-6-16(21)7-3-14/h2-9,22-23H,10-13H2,1H3
InChIKeyPYPPETBYPKVPDT-UHFFFAOYSA-N
XLogP2.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11668567
6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
1-[2-(4-Hydroxymethylphenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10426661
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218
4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
1-[4,4-Diethyl-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-fluorobenzene
CID 10022177
(2Z)-2-(5-fluoro-2-{2-(phenylsulfonyl)ethyl}benzyl)but-2-ene-1,4-diol
CID 71662018
[(3R,4R)-4-fluoro-3-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate
CID 101519016
(1S,2R)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061282

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The IUPAC name of [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol (CID 10090938) is [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol.
What is the SMILES notation for [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The canonical SMILES for [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CO)(CO)C2)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The InChIKey is PYPPETBYPKVPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4S/c1-26(24,25)17-8-4-15(5-9-17)19-11-20(12-22,13-23)10-18(19)14-2-6-16(21)7-3-14/h2-9,22-23H,10-13H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
[3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol has a molecular weight of 376.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol is sourced from PubChem (CID 10090938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).