2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate

C30H14F9O9S- — CID 170545466

IUPAC2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate
SMILESO=C(Oc1ccc(-c2cc(-c3ccc(OC(=O)C(F)(F)F)cc3)c(S(=O)(=O)[O-])c(-c3ccc(OC(=O)C(F)(F)F)cc3)c2)cc1)C(F)(F)F
InChIInChI=1S/C30H15F9O9S/c31-28(32,33)25(40)46-19-7-1-15(2-8-19)18-13-22(16-3-9-20(10-4-16)47-26(41)29(34,35)36)24(49(43,44)45)23(14-18)17-5-11-21(12-6-17)48-27(42)30(37,38)39/h1-14H,(H,43,44,45)/p-1
InChIKeyQPPWEVVURNMLNV-UHFFFAOYSA-M
MW721.48 g/mol
LogP6.99
Rot. Bonds7

About 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate

2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate (PubChem CID 170545466) has the molecular formula C30H14F9O9S- and a molecular weight of 721.48 g/mol. Its IUPAC name is 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate.

Molecular Properties

Compound Name2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate
PubChem CID170545466
Molecular FormulaC30H14F9O9S-
Molecular Weight721.48 g/mol
Exact Mass721.02
IUPAC Name2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate
SMILESO=C(Oc1ccc(-c2cc(-c3ccc(OC(=O)C(F)(F)F)cc3)c(S(=O)(=O)[O-])c(-c3ccc(OC(=O)C(F)(F)F)cc3)c2)cc1)C(F)(F)F
InChIInChI=1S/C30H15F9O9S/c31-28(32,33)25(40)46-19-7-1-15(2-8-19)18-13-22(16-3-9-20(10-4-16)47-26(41)29(34,35)36)24(49(43,44)45)23(14-18)17-5-11-21(12-6-17)48-27(42)30(37,38)39/h1-14H,(H,43,44,45)/p-1
InChIKeyQPPWEVVURNMLNV-UHFFFAOYSA-M
XLogP6.99
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.48
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
CID 134951417
4'-(Acetyloxy)(1,1'-biphenyl)-4-yl 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate
CID 11799853
4-[[2-Oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonyl chloride
CID 21976701
4-[[2-Oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonic acid
CID 21976737
[4-[3,5-Bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate
CID 54099445
[2-[2-Fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenyl] acetate
CID 67372942
3-(2,6-Diphenylphenoxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonic acid
CID 117835468
Naphthalen-2-yl 2-[(1,1-difluoro-2-naphthalen-2-yloxy-2-oxoethyl)sulfonylsulfamoyl]-2,2-difluoroacetate
CID 118886336
2-(4-Benzhydrylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 121423114
3-(4-Benzhydrylphenoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 121423116
2,3,5,6-Tetrafluoro-4-(4-phenylphenoxy)benzenesulfonate
CID 140699169
2,4,6-Tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonic acid
CID 156424208

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate?
The IUPAC name of 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate (CID 170545466) is 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate.
What is the SMILES notation for 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate?
The canonical SMILES for 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate is O=C(Oc1ccc(-c2cc(-c3ccc(OC(=O)C(F)(F)F)cc3)c(S(=O)(=O)[O-])c(-c3ccc(OC(=O)C(F)(F)F)cc3)c2)cc1)C(F)(F)F.
What is the InChIKey of 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate?
The InChIKey is QPPWEVVURNMLNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H15F9O9S/c31-28(32,33)25(40)46-19-7-1-15(2-8-19)18-13-22(16-3-9-20(10-4-16)47-26(41)29(34,35)36)24(49(43,44)45)23(14-18)17-5-11-21(12-6-17)48-27(42)30(37,38)39/h1-14H,(H,43,44,45)/p-1.
What are the key properties of 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate?
2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate has a molecular weight of 721.48 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate is sourced from PubChem (CID 170545466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).