phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate

C27H19F3O3S2 — CID 18688732

IUPACphenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2cccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C26H19S.CHF3O3S/c1-3-11-21(12-4-1)27(22-13-5-2-6-14-22)26-17-9-16-24-23-15-8-7-10-20(23)18-19-25(24)26;2-1(3,4)8(5,6)7/h1-19H;(H,5,6,7)/q+1;/p-1
InChIKeyPONIZVBPKYJVMJ-UHFFFAOYSA-M
MW512.57 g/mol
LogP7.14
Rot. Bonds3

About phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate

phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18688732) has the molecular formula C27H19F3O3S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID18688732
Molecular FormulaC27H19F3O3S2
Molecular Weight512.57 g/mol
Exact Mass512.07
IUPAC Namephenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2cccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C26H19S.CHF3O3S/c1-3-11-21(12-4-1)27(22-13-5-2-6-14-22)26-17-9-16-24-23-15-8-7-10-20(23)18-19-25(24)26;2-1(3,4)8(5,6)7/h1-19H;(H,5,6,7)/q+1;/p-1
InChIKeyPONIZVBPKYJVMJ-UHFFFAOYSA-M
XLogP7.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate (CID 18688732) is phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2cccc3c2ccc2ccccc23)cc1.
What is the InChIKey of phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is PONIZVBPKYJVMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19S.CHF3O3S/c1-3-11-21(12-4-1)27(22-13-5-2-6-14-22)26-17-9-16-24-23-15-8-7-10-20(23)18-19-25(24)26;2-1(3,4)8(5,6)7/h1-19H;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate?
phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 512.57 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18688732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).