phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate

C15H11F6NO3S2 — CID 46206250

IUPACphenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate
SMILESFC(F)(F)/C=C/[S+](c1ccccc1)c1ccccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H11F3NS.CHF3O3S/c15-14(16,17)9-11-19(12-6-2-1-3-7-12)13-8-4-5-10-18-13;2-1(3,4)8(5,6)7/h1-11H;(H,5,6,7)/q+1;/p-1/b11-9+;
InChIKeyGQZXWVCKGQAHTQ-LBEJWNQZSA-M
MW431.38 g/mol
LogP4.25
Rot. Bonds3

About phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate

phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate (PubChem CID 46206250) has the molecular formula C15H11F6NO3S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate
PubChem CID46206250
Molecular FormulaC15H11F6NO3S2
Molecular Weight431.38 g/mol
Exact Mass431.01
IUPAC Namephenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate
SMILESFC(F)(F)/C=C/[S+](c1ccccc1)c1ccccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H11F3NS.CHF3O3S/c15-14(16,17)9-11-19(12-6-2-1-3-7-12)13-8-4-5-10-18-13;2-1(3,4)8(5,6)7/h1-11H;(H,5,6,7)/q+1;/p-1/b11-9+;
InChIKeyGQZXWVCKGQAHTQ-LBEJWNQZSA-M
XLogP4.25
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
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CID 87583026

Frequently Asked Questions

What is the IUPAC name of phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate (CID 46206250) is phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate is FC(F)(F)/C=C/[S+](c1ccccc1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is GQZXWVCKGQAHTQ-LBEJWNQZSA-M. The full InChI is InChI=1S/C14H11F3NS.CHF3O3S/c15-14(16,17)9-11-19(12-6-2-1-3-7-12)13-8-4-5-10-18-13;2-1(3,4)8(5,6)7/h1-11H;(H,5,6,7)/q+1;/p-1/b11-9+;.
What are the key properties of phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate?
phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 431.38 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-pyridin-2-yl-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 46206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).