bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium

C55H38F12O6S2 — CID 158034143

IUPACbis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium
SMILESCc1ccccc1[S+](c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.FC(F)(F)c1ccccc1[S+](c1ccccc1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-]
InChIInChI=1S/C21H15F6S.C20H13F6S.2C7H6O3/c1-14-8-2-5-11-17(14)28(18-12-6-3-9-15(18)20(22,23)24)19-13-7-4-10-16(19)21(25,26)27;21-19(22,23)15-10-4-6-12-17(15)27(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20(24,25)26;2*8-6-4-2-1-3-5(6)7(9)10/h2-13H,1H3;1-13H;2*1-4,8H,(H,9,10)/q2*+1;;/p-2
InChIKeyFHNPWJLHQSIZHU-UHFFFAOYSA-L
MW1087.01 g/mol
LogP14.86
Rot. Bonds8

About bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium

bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium (PubChem CID 158034143) has the molecular formula C55H38F12O6S2 and a molecular weight of 1087.01 g/mol. Its IUPAC name is bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Namebis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium
PubChem CID158034143
Molecular FormulaC55H38F12O6S2
Molecular Weight1087.01 g/mol
Exact Mass1086.19
IUPAC Namebis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium
SMILESCc1ccccc1[S+](c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.FC(F)(F)c1ccccc1[S+](c1ccccc1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-]
InChIInChI=1S/C21H15F6S.C20H13F6S.2C7H6O3/c1-14-8-2-5-11-17(14)28(18-12-6-3-9-15(18)20(22,23)24)19-13-7-4-10-16(19)21(25,26)27;21-19(22,23)15-10-4-6-12-17(15)27(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20(24,25)26;2*8-6-4-2-1-3-5(6)7(9)10/h2-13H,1H3;1-13H;2*1-4,8H,(H,9,10)/q2*+1;;/p-2
InChIKeyFHNPWJLHQSIZHU-UHFFFAOYSA-L
XLogP14.86
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.01
LogP ≤ 514.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium (CID 158034143) is bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium is Cc1ccccc1[S+](c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.FC(F)(F)c1ccccc1[S+](c1ccccc1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].
What is the InChIKey of bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is FHNPWJLHQSIZHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H15F6S.C20H13F6S.2C7H6O3/c1-14-8-2-5-11-17(14)28(18-12-6-3-9-15(18)20(22,23)24)19-13-7-4-10-16(19)21(25,26)27;21-19(22,23)15-10-4-6-12-17(15)27(14-8-2-1-3-9-14)18-13-7-5-11-16(18)20(24,25)26;2*8-6-4-2-1-3-5(6)7(9)10/h2-13H,1H3;1-13H;2*1-4,8H,(H,9,10)/q2*+1;;/p-2.
What are the key properties of bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium?
bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 1087.01 g/mol, XLogP of 14.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyphenolate);(2-methylphenyl)-bis[2-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[2-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 158034143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).