dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate

C22H17F3O4S3 — CID 172972765

IUPACdimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)c1cccc(-c2ccc3sc4ccccc4c(=O)c3c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H17OS2.CHF3O3S/c1-24(2)16-7-5-6-14(12-16)15-10-11-20-18(13-15)21(22)17-8-3-4-9-19(17)23-20;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAHOSYTDZLAZNOE-UHFFFAOYSA-M
MW498.57 g/mol
LogP5.37
Rot. Bonds2

About dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate

dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 172972765) has the molecular formula C22H17F3O4S3 and a molecular weight of 498.57 g/mol. Its IUPAC name is dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID172972765
Molecular FormulaC22H17F3O4S3
Molecular Weight498.57 g/mol
Exact Mass498.02
IUPAC Namedimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)c1cccc(-c2ccc3sc4ccccc4c(=O)c3c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H17OS2.CHF3O3S/c1-24(2)16-7-5-6-14(12-16)15-10-11-20-18(13-15)21(22)17-8-3-4-9-19(17)23-20;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyAHOSYTDZLAZNOE-UHFFFAOYSA-M
XLogP5.37
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.37
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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Related Compounds

2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one
CID 69281110
2-bromo-7-phenylthioxanthen-9-one
CID 123137766
2-tert-butylthioxanthen-9-one
CID 15593710
CID 170585298
CID 170585298
2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 171056615
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
CID 167425338
2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one
CID 25011558
2-nitrothioxanthen-9-one
CID 12754955
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate (CID 172972765) is dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate is C[S+](C)c1cccc(-c2ccc3sc4ccccc4c(=O)c3c2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is AHOSYTDZLAZNOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17OS2.CHF3O3S/c1-24(2)16-7-5-6-14(12-16)15-10-11-20-18(13-15)21(22)17-8-3-4-9-19(17)23-20;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate?
dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 498.57 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 172972765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).