lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate

C24H14F7LiO8S — CID 59724379

IUPAClithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(O)c1ccc(C(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)(c2ccc(C(=O)O)cc2)C(F)(F)F)cc1.[Li+]
InChIInChI=1S/C24H15F7O8S.Li/c25-22(26,27)21(15-5-1-13(2-6-15)19(32)33,16-7-3-14(4-8-16)20(34)35)17-9-11-18(12-10-17)39-23(28,29)24(30,31)40(36,37)38;/h1-12H,(H,32,33)(H,34,35)(H,36,37,38);/q;+1/p-1
InChIKeyFJVKINAAZYRPSB-UHFFFAOYSA-M
MW602.36 g/mol
LogP2.09
Rot. Bonds9

About lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate

lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 59724379) has the molecular formula C24H14F7LiO8S and a molecular weight of 602.36 g/mol. Its IUPAC name is lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Namelithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID59724379
Molecular FormulaC24H14F7LiO8S
Molecular Weight602.36 g/mol
Exact Mass602.05
IUPAC Namelithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(O)c1ccc(C(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)(c2ccc(C(=O)O)cc2)C(F)(F)F)cc1.[Li+]
InChIInChI=1S/C24H15F7O8S.Li/c25-22(26,27)21(15-5-1-13(2-6-15)19(32)33,16-7-3-14(4-8-16)20(34)35)17-9-11-18(12-10-17)39-23(28,29)24(30,31)40(36,37)38;/h1-12H,(H,32,33)(H,34,35)(H,36,37,38);/q;+1/p-1
InChIKeyFJVKINAAZYRPSB-UHFFFAOYSA-M
XLogP2.09
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate with MolForge

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Related Compounds

4-(4-phenoxybenzoyl)benzoic Acid
CID 10087225
4-[(4-Phenoxyphenyl)methyl]benzoic acid
CID 10017907
4-(4-{[2,5-Bis(trifluoromethyl)benzyl]oxy}benzoyl)benzoic acid
CID 11576377
4-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzoic acid
CID 145991517
4'-Phenoxy-[1,1'-biphenyl]-4-carboxylic acid
CID 10637227
4,4'-(Hexafluoroisopropylidene)bis(4,1-phenyleneoxy)dibenzoic acid
CID 22467828
3-Fluoro-4-trifluoromethylbenzoic acid, 4-biphenyl ester
CID 91731558
4-[2-[4-(4-Carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 14832330
4'-(Benzyloxy)[1,1'-biphenyl]-4-carboxylic acid
CID 14744793
[4-[2-(4-Benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate
CID 3644621
3-(4-Fluorophenoxy)propyl 4-(4-hydroxyphenyl)benzoate
CID 7209395
4-Oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid
CID 12056885

Frequently Asked Questions

What is the IUPAC name of lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate (CID 59724379) is lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate is O=C(O)c1ccc(C(c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)(c2ccc(C(=O)O)cc2)C(F)(F)F)cc1.[Li+].
What is the InChIKey of lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is FJVKINAAZYRPSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H15F7O8S.Li/c25-22(26,27)21(15-5-1-13(2-6-15)19(32)33,16-7-3-14(4-8-16)20(34)35)17-9-11-18(12-10-17)39-23(28,29)24(30,31)40(36,37)38;/h1-12H,(H,32,33)(H,34,35)(H,36,37,38);/q;+1/p-1.
What are the key properties of lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate?
lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 602.36 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[4-[1,1-bis(4-carboxyphenyl)-2,2,2-trifluoroethyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 59724379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).