[4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium

C26H26FOS+ — CID 170523584

IUPAC[4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium
SMILESC=CC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCCC1
InChIInChI=1S/C26H26FOS/c1-2-26(18-10-5-11-19-26)28-25-17-16-23(20-24(25)27)29(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h2-4,6-9,12-17,20H,1,5,10-11,18-19H2/q+1
InChIKeyHUPBZVRTNRMUIX-UHFFFAOYSA-N
MW405.56 g/mol
LogP7.19
Rot. Bonds6

About [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium

[4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium (PubChem CID 170523584) has the molecular formula C26H26FOS+ and a molecular weight of 405.56 g/mol. Its IUPAC name is [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium
PubChem CID170523584
Molecular FormulaC26H26FOS+
Molecular Weight405.56 g/mol
Exact Mass405.17
IUPAC Name[4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium
SMILESC=CC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCCC1
InChIInChI=1S/C26H26FOS/c1-2-26(18-10-5-11-19-26)28-25-17-16-23(20-24(25)27)29(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h2-4,6-9,12-17,20H,1,5,10-11,18-19H2/q+1
InChIKeyHUPBZVRTNRMUIX-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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium (CID 170523584) is [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium is C=CC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCCC1.
What is the InChIKey of [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is HUPBZVRTNRMUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FOS/c1-2-26(18-10-5-11-19-26)28-25-17-16-23(20-24(25)27)29(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h2-4,6-9,12-17,20H,1,5,10-11,18-19H2/q+1.
What are the key properties of [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium?
[4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-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 [4-(1-ethenylcyclohexyl)oxy-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 170523584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).