fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium

C16H18FO3S+ — CID 164680502

IUPACfluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
SMILESCOc1cc(OC)c([S+](CF)c2ccccc2)c(OC)c1
InChIInChI=1S/C16H18FO3S/c1-18-12-9-14(19-2)16(15(10-12)20-3)21(11-17)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/q+1
InChIKeyNOSPVJGMRLPLMI-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.68
Rot. Bonds6

About fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium

fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium (PubChem CID 164680502) has the molecular formula C16H18FO3S+ and a molecular weight of 309.38 g/mol. Its IUPAC name is fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium.

Molecular Properties

Compound Namefluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
PubChem CID164680502
Molecular FormulaC16H18FO3S+
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Namefluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
SMILESCOc1cc(OC)c([S+](CF)c2ccccc2)c(OC)c1
InChIInChI=1S/C16H18FO3S/c1-18-12-9-14(19-2)16(15(10-12)20-3)21(11-17)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/q+1
InChIKeyNOSPVJGMRLPLMI-UHFFFAOYSA-N
XLogP3.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.68
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 fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The IUPAC name of fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium (CID 164680502) is fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium.
What is the SMILES notation for fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The canonical SMILES for fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium is COc1cc(OC)c([S+](CF)c2ccccc2)c(OC)c1.
What is the InChIKey of fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The InChIKey is NOSPVJGMRLPLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FO3S/c1-18-12-9-14(19-2)16(15(10-12)20-3)21(11-17)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/q+1.
What are the key properties of fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium has a molecular weight of 309.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium is sourced from PubChem (CID 164680502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).