2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium

C61H59F3O8S3 — CID 157339081

IUPAC2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium
SMILESCC(C)(C)c1cc(C(=O)OCCS(=O)(=O)[O-])cc(C(C)(C)C)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14F3S.C18H15S.C17H26O5S.C7H6O3/c20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)13-9-12(10-14(11-13)17(4,5)6)15(18)22-7-8-23(19,20)21;8-6-4-2-1-3-5(6)7(9)10/h1-14H;1-15H;9-11H,7-8H2,1-6H3,(H,19,20,21);1-4,8H,(H,9,10)/q2*+1;;/p-2
InChIKeyBGELNUMAOYZTEW-UHFFFAOYSA-L
MW1073.33 g/mol
LogP14.02
Rot. Bonds11

About 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium

2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium (PubChem CID 157339081) has the molecular formula C61H59F3O8S3 and a molecular weight of 1073.33 g/mol. Its IUPAC name is 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium.

Molecular Properties

Compound Name2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium
PubChem CID157339081
Molecular FormulaC61H59F3O8S3
Molecular Weight1073.33 g/mol
Exact Mass1072.33
IUPAC Name2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium
SMILESCC(C)(C)c1cc(C(=O)OCCS(=O)(=O)[O-])cc(C(C)(C)C)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14F3S.C18H15S.C17H26O5S.C7H6O3/c20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)13-9-12(10-14(11-13)17(4,5)6)15(18)22-7-8-23(19,20)21;8-6-4-2-1-3-5(6)7(9)10/h1-14H;1-15H;9-11H,7-8H2,1-6H3,(H,19,20,21);1-4,8H,(H,9,10)/q2*+1;;/p-2
InChIKeyBGELNUMAOYZTEW-UHFFFAOYSA-L
XLogP14.02
TPSA143.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.33
LogP ≤ 514.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium with MolForge

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Related Compounds

5-[2-[3-Carboxy-4-(2-methylbutan-2-yloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(4-prop-1-en-2-ylphenyl)sulfonylphenoxy]benzoic acid
CID 130400567
Methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate
CID 146866986
Methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147083369
Methyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147367563
2-Methoxybutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147744245
1-Methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 148902852
Methyl 2-hydroxy-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 149453042
Methyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 152947974
3-Hydroxypropyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 153083550
5-(4-Iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 157311048
3-(Adamantane-1-carbonyloxy)-4-methylpentanoate;4-tert-butylbenzoate;2-carboxyphenolate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;pentakis(triphenylsulfanium)
CID 157388715
Sodium;carbanide;bis(2-carboxyphenolate);methane;bis(phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium);trifluoromethanesulfonate
CID 157644643

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium?
The IUPAC name of 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium (CID 157339081) is 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium.
What is the SMILES notation for 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium?
The canonical SMILES for 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium is CC(C)(C)c1cc(C(=O)OCCS(=O)(=O)[O-])cc(C(C)(C)C)c1.FC(F)(F)c1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium?
The InChIKey is BGELNUMAOYZTEW-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H14F3S.C18H15S.C17H26O5S.C7H6O3/c20-19(21,22)15-8-7-13-18(14-15)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)13-9-12(10-14(11-13)17(4,5)6)15(18)22-7-8-23(19,20)21;8-6-4-2-1-3-5(6)7(9)10/h1-14H;1-15H;9-11H,7-8H2,1-6H3,(H,19,20,21);1-4,8H,(H,9,10)/q2*+1;;/p-2.
What are the key properties of 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium?
2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium has a molecular weight of 1073.33 g/mol, XLogP of 14.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;2-(3,5-ditert-butylbenzoyl)oxyethanesulfonate;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;triphenylsulfanium is sourced from PubChem (CID 157339081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).