sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate

C52H35F11NaO9S3- — CID 158682026

IUPACsodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate
SMILESFc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=S(=O)([O-])C(F)(F)F.[CH3-].[Na+]
InChIInChI=1S/2C18H11F4S.2C7H6O3.CHF3O3S.CH3.Na/c2*19-13-8-4-9-14(20)17(13)23(12-6-2-1-3-7-12)18-15(21)10-5-11-16(18)22;2*8-6-4-2-1-3-5(6)7(9)10;2-1(3,4)8(5,6)7;;/h2*1-11H;2*1-4,8H,(H,9,10);(H,5,6,7);1H3;/q2*+1;;;;-1;+1/p-3
InChIKeyOTZJHRQFYIAQBS-UHFFFAOYSA-K
MW1132.01 g/mol
LogP9.10
Rot. Bonds8

About sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate

sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate (PubChem CID 158682026) has the molecular formula C52H35F11NaO9S3- and a molecular weight of 1132.01 g/mol. Its IUPAC name is sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate.

Molecular Properties

Compound Namesodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate
PubChem CID158682026
Molecular FormulaC52H35F11NaO9S3-
Molecular Weight1132.01 g/mol
Exact Mass1131.12
IUPAC Namesodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate
SMILESFc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=S(=O)([O-])C(F)(F)F.[CH3-].[Na+]
InChIInChI=1S/2C18H11F4S.2C7H6O3.CHF3O3S.CH3.Na/c2*19-13-8-4-9-14(20)17(13)23(12-6-2-1-3-7-12)18-15(21)10-5-11-16(18)22;2*8-6-4-2-1-3-5(6)7(9)10;2-1(3,4)8(5,6)7;;/h2*1-11H;2*1-4,8H,(H,9,10);(H,5,6,7);1H3;/q2*+1;;;;-1;+1/p-3
InChIKeyOTZJHRQFYIAQBS-UHFFFAOYSA-K
XLogP9.10
TPSA177.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.01
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Related Compounds

Triphenylsulfonium salicylate
CID 54691708
(Triphenyl-lambda4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate
CID 66709897
2-Carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium
CID 87119775
[Tris(4-fluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140154396
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289779
[(4-Fluorophenyl)-diphenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289884
[Tris(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290181
[Phenyl-bis(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290752
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140291213
[(4-Methylsulfonylphenyl)-diphenyl-lambda4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate
CID 153324877
(Triphenyl-lambda4-sulfanyl) 2,3,4,5-tetrafluoro-6-hydroxybenzoate
CID 155734112
Pentakis(2-carboxyphenolate);5-(3,5-difluorophenyl)dibenzothiophen-5-ium;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;5-phenyldibenzothiophen-5-ium;5-[3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;triphenylsulfanium
CID 157236243

Frequently Asked Questions

What is the IUPAC name of sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate?
The IUPAC name of sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate (CID 158682026) is sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate.
What is the SMILES notation for sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate?
The canonical SMILES for sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate is Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.Fc1cccc(F)c1[S+](c1ccccc1)c1c(F)cccc1F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].O=S(=O)([O-])C(F)(F)F.[CH3-].[Na+].
What is the InChIKey of sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate?
The InChIKey is OTZJHRQFYIAQBS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H11F4S.2C7H6O3.CHF3O3S.CH3.Na/c2*19-13-8-4-9-14(20)17(13)23(12-6-2-1-3-7-12)18-15(21)10-5-11-16(18)22;2*8-6-4-2-1-3-5(6)7(9)10;2-1(3,4)8(5,6)7;;/h2*1-11H;2*1-4,8H,(H,9,10);(H,5,6,7);1H3;/q2*+1;;;;-1;+1/p-3.
What are the key properties of sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate?
sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate has a molecular weight of 1132.01 g/mol, XLogP of 9.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(bis(2,6-difluorophenyl)-phenylsulfanium);carbanide;bis(2-carboxyphenolate);trifluoromethanesulfonate is sourced from PubChem (CID 158682026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).