trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium

C22H19F3O3S3 — CID 87780086

IUPACtrifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium
SMILESCc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H19S2.CHF3O3S/c1-14-12-15(2)21(16(3)13-14)23-19-10-6-4-8-17(19)22-18-9-5-7-11-20(18)23;2-1(3,4)8(5,6)7/h4-13H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyUXEMHBGFSUJKCG-UHFFFAOYSA-M
MW484.59 g/mol
LogP6.22
Rot. Bonds1

About trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium

trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium (PubChem CID 87780086) has the molecular formula C22H19F3O3S3 and a molecular weight of 484.59 g/mol. Its IUPAC name is trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium
PubChem CID87780086
Molecular FormulaC22H19F3O3S3
Molecular Weight484.59 g/mol
Exact Mass484.04
IUPAC Nametrifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium
SMILESCc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H19S2.CHF3O3S/c1-14-12-15(2)21(16(3)13-14)23-19-10-6-4-8-17(19)22-18-9-5-7-11-20(18)23;2-1(3,4)8(5,6)7/h4-13H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyUXEMHBGFSUJKCG-UHFFFAOYSA-M
XLogP6.22
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.22
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 trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium?
The IUPAC name of trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium (CID 87780086) is trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium.
What is the SMILES notation for trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium?
The canonical SMILES for trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium is Cc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium?
The InChIKey is UXEMHBGFSUJKCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19S2.CHF3O3S/c1-14-12-15(2)21(16(3)13-14)23-19-10-6-4-8-17(19)22-18-9-5-7-11-20(18)23;2-1(3,4)8(5,6)7/h4-13H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium?
trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium has a molecular weight of 484.59 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;5-(2,4,6-trimethylphenyl)thianthren-5-ium is sourced from PubChem (CID 87780086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).