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

C16H17F2O3S+ — CID 146170229

IUPACdifluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
SMILESCOc1cc(OC)c([S+](c2ccccc2)C(F)F)c(OC)c1
InChIInChI=1S/C16H17F2O3S/c1-19-11-9-13(20-2)15(14(10-11)21-3)22(16(17)18)12-7-5-4-6-8-12/h4-10,16H,1-3H3/q+1
InChIKeyCQURDHIWFSDFEI-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.97
Rot. Bonds6

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

difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium (PubChem CID 146170229) has the molecular formula C16H17F2O3S+ and a molecular weight of 327.37 g/mol. Its IUPAC name is difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium.

Molecular Properties

Compound Namedifluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
PubChem CID146170229
Molecular FormulaC16H17F2O3S+
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Namedifluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium
SMILESCOc1cc(OC)c([S+](c2ccccc2)C(F)F)c(OC)c1
InChIInChI=1S/C16H17F2O3S/c1-19-11-9-13(20-2)15(14(10-11)21-3)22(16(17)18)12-7-5-4-6-8-12/h4-10,16H,1-3H3/q+1
InChIKeyCQURDHIWFSDFEI-UHFFFAOYSA-N
XLogP3.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.97
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 difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The IUPAC name of difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium (CID 146170229) is difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium.
What is the SMILES notation for difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The canonical SMILES for difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium is COc1cc(OC)c([S+](c2ccccc2)C(F)F)c(OC)c1.
What is the InChIKey of difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
The InChIKey is CQURDHIWFSDFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2O3S/c1-19-11-9-13(20-2)15(14(10-11)21-3)22(16(17)18)12-7-5-4-6-8-12/h4-10,16H,1-3H3/q+1.
What are the key properties of difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium?
difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium has a molecular weight of 327.37 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl-phenyl-(2,4,6-trimethoxyphenyl)sulfanium is sourced from PubChem (CID 146170229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).