2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium

C20H15F3O11S — CID 172857600

IUPAC2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium
SMILESO=C([O-])C(F)(F)F.Oc1cc(O)c([S+](c2c(O)cc(O)cc2O)c2c(O)cc(O)cc2O)c(O)c1
InChIInChI=1S/C18H14O9S.C2HF3O2/c19-7-1-10(22)16(11(23)2-7)28(17-12(24)3-8(20)4-13(17)25)18-14(26)5-9(21)6-15(18)27;3-2(4,5)1(6)7/h1-6H,(H8-,19,20,21,22,23,24,25,26,27);(H,6,7)
InChIKeyYXQQYMIRSYOARI-UHFFFAOYSA-N
MW520.39 g/mol
LogP1.43
Rot. Bonds3

About 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium

2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium (PubChem CID 172857600) has the molecular formula C20H15F3O11S and a molecular weight of 520.39 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium
PubChem CID172857600
Molecular FormulaC20H15F3O11S
Molecular Weight520.39 g/mol
Exact Mass520.03
IUPAC Name2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium
SMILESO=C([O-])C(F)(F)F.Oc1cc(O)c([S+](c2c(O)cc(O)cc2O)c2c(O)cc(O)cc2O)c(O)c1
InChIInChI=1S/C18H14O9S.C2HF3O2/c19-7-1-10(22)16(11(23)2-7)28(17-12(24)3-8(20)4-13(17)25)18-14(26)5-9(21)6-15(18)27;3-2(4,5)1(6)7/h1-6H,(H8-,19,20,21,22,23,24,25,26,27);(H,6,7)
InChIKeyYXQQYMIRSYOARI-UHFFFAOYSA-N
XLogP1.43
TPSA222.20 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 51.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium
CID 172737072
2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium
CID 172859451
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
sodium 2,2,2-trifluoroacetate
CID 517019
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
oxygen(2-);titanium(4+);2,2,2-trifluoroacetate
CID 157418814
sodium;2,2,2-trifluoroacetate;hydrate
CID 141088528
copper(1+);2,2,2-trifluoroacetate;tetrahydrate
CID 175128505
copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)
CID 174678543
lithium;boric acid;2,2,2-trifluoroacetate
CID 159468247

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium?
The IUPAC name of 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium (CID 172857600) is 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium?
The canonical SMILES for 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium is O=C([O-])C(F)(F)F.Oc1cc(O)c([S+](c2c(O)cc(O)cc2O)c2c(O)cc(O)cc2O)c(O)c1.
What is the InChIKey of 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium?
The InChIKey is YXQQYMIRSYOARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O9S.C2HF3O2/c19-7-1-10(22)16(11(23)2-7)28(17-12(24)3-8(20)4-13(17)25)18-14(26)5-9(21)6-15(18)27;3-2(4,5)1(6)7/h1-6H,(H8-,19,20,21,22,23,24,25,26,27);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium?
2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium has a molecular weight of 520.39 g/mol, XLogP of 1.43, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;tris(2,4,6-trihydroxyphenyl)sulfanium is sourced from PubChem (CID 172857600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).