bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate

C24H19F3O5S2 — CID 87537061

IUPACbis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc3ccc(=O)oc3c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H19O2S.CHF3O3S/c1-16-3-9-19(10-4-16)26(20-11-5-17(2)6-12-20)21-13-7-18-8-14-23(24)25-22(18)15-21;2-1(3,4)8(5,6)7/h3-15H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyROPRNLUYKGVROL-UHFFFAOYSA-M
MW508.54 g/mol
LogP5.56
Rot. Bonds3

About bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate

bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 87537061) has the molecular formula C24H19F3O5S2 and a molecular weight of 508.54 g/mol. Its IUPAC name is bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate
PubChem CID87537061
Molecular FormulaC24H19F3O5S2
Molecular Weight508.54 g/mol
Exact Mass508.06
IUPAC Namebis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc3ccc(=O)oc3c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H19O2S.CHF3O3S/c1-16-3-9-19(10-4-16)26(20-11-5-17(2)6-12-20)21-13-7-18-8-14-23(24)25-22(18)15-21;2-1(3,4)8(5,6)7/h3-15H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyROPRNLUYKGVROL-UHFFFAOYSA-M
XLogP5.56
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate (CID 87537061) is bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate is Cc1ccc([S+](c2ccc(C)cc2)c2ccc3ccc(=O)oc3c2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is ROPRNLUYKGVROL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19O2S.CHF3O3S/c1-16-3-9-19(10-4-16)26(20-11-5-17(2)6-12-20)21-13-7-18-8-14-23(24)25-22(18)15-21;2-1(3,4)8(5,6)7/h3-15H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate?
bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 508.54 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87537061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).