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

C20H20ClFO4S — CID 10716526

IUPAC[3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C20H20ClFO4S/c1-27(25,26)15-5-2-13(3-6-15)16-9-20(11-23,12-24)10-17(16)14-4-7-19(22)18(21)8-14/h2-8,23-24H,9-12H2,1H3
InChIKeyVWMIGLNOCANWCK-UHFFFAOYSA-N
MW410.89 g/mol
LogP3.56
Rot. Bonds5

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

[3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol (PubChem CID 10716526) has the molecular formula C20H20ClFO4S and a molecular weight of 410.89 g/mol. Its IUPAC name is [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol.

Molecular Properties

Compound Name[3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
PubChem CID10716526
Molecular FormulaC20H20ClFO4S
Molecular Weight410.89 g/mol
Exact Mass410.08
IUPAC Name[3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC(CO)(CO)C2)cc1
InChIInChI=1S/C20H20ClFO4S/c1-27(25,26)15-5-2-13(3-6-15)16-9-20(11-23,12-24)10-17(16)14-4-7-19(22)18(21)8-14/h2-8,23-24H,9-12H2,1H3
InChIKeyVWMIGLNOCANWCK-UHFFFAOYSA-N
XLogP3.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 53.56
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 [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The IUPAC name of [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol (CID 10716526) is [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol.
What is the SMILES notation for [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The canonical SMILES for [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC(CO)(CO)C2)cc1.
What is the InChIKey of [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The InChIKey is VWMIGLNOCANWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFO4S/c1-27(25,26)15-5-2-13(3-6-15)16-9-20(11-23,12-24)10-17(16)14-4-7-19(22)18(21)8-14/h2-8,23-24H,9-12H2,1H3.
What are the key properties of [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
[3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol has a molecular weight of 410.89 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol is sourced from PubChem (CID 10716526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).