(2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate

C19H14F3NO5S2 — CID 46241627

IUPAC(2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESO=C(O)c1cc([S+](c2ccccc2)c2ccccc2)ccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H13NO2S.CHF3O3S/c20-18(21)17-13-16(11-12-19-17)22(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7)
InChIKeyRJKHQZSCMXMWFX-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.93
Rot. Bonds4

About (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate

(2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 46241627) has the molecular formula C19H14F3NO5S2 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID46241627
Molecular FormulaC19H14F3NO5S2
Molecular Weight457.45 g/mol
Exact Mass457.03
IUPAC Name(2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESO=C(O)c1cc([S+](c2ccccc2)c2ccccc2)ccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H13NO2S.CHF3O3S/c20-18(21)17-13-16(11-12-19-17)22(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7)
InChIKeyRJKHQZSCMXMWFX-UHFFFAOYSA-N
XLogP3.93
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate (CID 46241627) is (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate is O=C(O)c1cc([S+](c2ccccc2)c2ccccc2)ccn1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is RJKHQZSCMXMWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S.CHF3O3S/c20-18(21)17-13-16(11-12-19-17)22(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7).
What are the key properties of (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate?
(2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 457.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-4-pyridinyl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 46241627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).