4-fluorobenzoate;tricyclopentylsulfanium

C22H31FO2S — CID 159401377

IUPAC4-fluorobenzoate;tricyclopentylsulfanium
SMILESC1CCC([S+](C2CCCC2)C2CCCC2)C1.O=C([O-])c1ccc(F)cc1
InChIInChI=1S/C15H27S.C7H5FO2/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;8-6-3-1-5(2-4-6)7(9)10/h13-15H,1-12H2;1-4H,(H,9,10)/q+1;/p-1
InChIKeyLNJOFEWOYKWYIO-UHFFFAOYSA-M
MW378.55 g/mol
LogP4.62
Rot. Bonds4

About 4-fluorobenzoate;tricyclopentylsulfanium

4-fluorobenzoate;tricyclopentylsulfanium (PubChem CID 159401377) has the molecular formula C22H31FO2S and a molecular weight of 378.55 g/mol. Its IUPAC name is 4-fluorobenzoate;tricyclopentylsulfanium.

Molecular Properties

Compound Name4-fluorobenzoate;tricyclopentylsulfanium
PubChem CID159401377
Molecular FormulaC22H31FO2S
Molecular Weight378.55 g/mol
Exact Mass378.20
IUPAC Name4-fluorobenzoate;tricyclopentylsulfanium
SMILESC1CCC([S+](C2CCCC2)C2CCCC2)C1.O=C([O-])c1ccc(F)cc1
InChIInChI=1S/C15H27S.C7H5FO2/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;8-6-3-1-5(2-4-6)7(9)10/h13-15H,1-12H2;1-4H,(H,9,10)/q+1;/p-1
InChIKeyLNJOFEWOYKWYIO-UHFFFAOYSA-M
XLogP4.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzoate;tricyclopentylsulfanium?
The IUPAC name of 4-fluorobenzoate;tricyclopentylsulfanium (CID 159401377) is 4-fluorobenzoate;tricyclopentylsulfanium.
What is the SMILES notation for 4-fluorobenzoate;tricyclopentylsulfanium?
The canonical SMILES for 4-fluorobenzoate;tricyclopentylsulfanium is C1CCC([S+](C2CCCC2)C2CCCC2)C1.O=C([O-])c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzoate;tricyclopentylsulfanium?
The InChIKey is LNJOFEWOYKWYIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27S.C7H5FO2/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;8-6-3-1-5(2-4-6)7(9)10/h13-15H,1-12H2;1-4H,(H,9,10)/q+1;/p-1.
What are the key properties of 4-fluorobenzoate;tricyclopentylsulfanium?
4-fluorobenzoate;tricyclopentylsulfanium has a molecular weight of 378.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzoate;tricyclopentylsulfanium is sourced from PubChem (CID 159401377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).