[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium

C26H26FOS+ — CID 170523253

IUPAC[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium
SMILESC=C(C)C1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCC1
InChIInChI=1S/C26H26FOS/c1-20(2)26(17-9-10-18-26)28-25-16-15-23(19-24(25)27)29(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-16,19H,1,9-10,17-18H2,2H3/q+1
InChIKeyWJCRAUPTKVHYOV-UHFFFAOYSA-N
MW405.56 g/mol
LogP7.19
Rot. Bonds6

About [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium

[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium (PubChem CID 170523253) has the molecular formula C26H26FOS+ and a molecular weight of 405.56 g/mol. Its IUPAC name is [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium
PubChem CID170523253
Molecular FormulaC26H26FOS+
Molecular Weight405.56 g/mol
Exact Mass405.17
IUPAC Name[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium
SMILESC=C(C)C1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCC1
InChIInChI=1S/C26H26FOS/c1-20(2)26(17-9-10-18-26)28-25-16-15-23(19-24(25)27)29(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-16,19H,1,9-10,17-18H2,2H3/q+1
InChIKeyWJCRAUPTKVHYOV-UHFFFAOYSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium (CID 170523253) is [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium is C=C(C)C1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCC1.
What is the InChIKey of [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is WJCRAUPTKVHYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FOS/c1-20(2)26(17-9-10-18-26)28-25-16-15-23(19-24(25)27)29(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-16,19H,1,9-10,17-18H2,2H3/q+1.
What are the key properties of [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium?
[3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 405.56 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(1-prop-1-en-2-ylcyclopentyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 170523253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).