1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium

C17H20FO3S+ — CID 164680384

IUPAC1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
SMILESCOc1cc(OC)c([S+](c2ccccc2)C(C)F)c(OC)c1
InChIInChI=1S/C17H20FO3S/c1-12(18)22(14-8-6-5-7-9-14)17-15(20-3)10-13(19-2)11-16(17)21-4/h5-12H,1-4H3/q+1
InChIKeyPGHBRICQXZGIPO-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.06
Rot. Bonds6

About 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium

1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium (PubChem CID 164680384) has the molecular formula C17H20FO3S+ and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium.

Molecular Properties

Compound Name1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
PubChem CID164680384
Molecular FormulaC17H20FO3S+
Molecular Weight323.41 g/mol
Exact Mass323.11
IUPAC Name1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
SMILESCOc1cc(OC)c([S+](c2ccccc2)C(C)F)c(OC)c1
InChIInChI=1S/C17H20FO3S/c1-12(18)22(14-8-6-5-7-9-14)17-15(20-3)10-13(19-2)11-16(17)21-4/h5-12H,1-4H3/q+1
InChIKeyPGHBRICQXZGIPO-UHFFFAOYSA-N
XLogP4.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The IUPAC name of 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium (CID 164680384) is 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium.
What is the SMILES notation for 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The canonical SMILES for 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium is COc1cc(OC)c([S+](c2ccccc2)C(C)F)c(OC)c1.
What is the InChIKey of 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The InChIKey is PGHBRICQXZGIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FO3S/c1-12(18)22(14-8-6-5-7-9-14)17-15(20-3)10-13(19-2)11-16(17)21-4/h5-12H,1-4H3/q+1.
What are the key properties of 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium has a molecular weight of 323.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium is sourced from PubChem (CID 164680384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).