10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate

C19H13F3O4S2 — CID 139049577

IUPAC10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.CHF3O3S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7)/q+1;/p-1
InChIKeyQTNVQQMXKURVHK-UHFFFAOYSA-M
MW426.44 g/mol
LogP4.94
Rot. Bonds1

About 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate

10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate (PubChem CID 139049577) has the molecular formula C19H13F3O4S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate
PubChem CID139049577
Molecular FormulaC19H13F3O4S2
Molecular Weight426.44 g/mol
Exact Mass426.02
IUPAC Name10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.CHF3O3S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7)/q+1;/p-1
InChIKeyQTNVQQMXKURVHK-UHFFFAOYSA-M
XLogP4.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate (CID 139049577) is 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate?
The InChIKey is QTNVQQMXKURVHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13OS.CHF3O3S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2-1(3,4)8(5,6)7/h1-13H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate?
10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate has a molecular weight of 426.44 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenylphenoxathiin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139049577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).