bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate

C28H21F3O5S2 — CID 23054278

IUPACbis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H21O2S.CHF3O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(28)23-5-3-4-6-25(23)29-26;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySGAKXZCIGCBWMU-UHFFFAOYSA-M
MW558.60 g/mol
LogP6.71
Rot. Bonds3

About bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate

bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 23054278) has the molecular formula C28H21F3O5S2 and a molecular weight of 558.60 g/mol. Its IUPAC name is bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate
PubChem CID23054278
Molecular FormulaC28H21F3O5S2
Molecular Weight558.60 g/mol
Exact Mass558.08
IUPAC Namebis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H21O2S.CHF3O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(28)23-5-3-4-6-25(23)29-26;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySGAKXZCIGCBWMU-UHFFFAOYSA-M
XLogP6.71
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.71
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': 'Polycyclic_aromatic_hydrocarbon_2', '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)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate (CID 23054278) is bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate is Cc1ccc([S+](c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is SGAKXZCIGCBWMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21O2S.CHF3O3S/c1-18-7-11-20(12-8-18)30(21-13-9-19(2)10-14-21)22-15-16-26-24(17-22)27(28)23-5-3-4-6-25(23)29-26;2-1(3,4)8(5,6)7/h3-17H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate?
bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 558.60 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 23054278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).