4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid

C24H15F7O8S — CID 59724380

IUPAC4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid
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
InChIInChI=1S/C24H15F7O8S/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)
InChIKeyJKCYCONNTUUKKB-UHFFFAOYSA-N
MW596.43 g/mol
LogP5.43
Rot. Bonds9

About 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid

4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid (PubChem CID 59724380) has the molecular formula C24H15F7O8S and a molecular weight of 596.43 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid
PubChem CID59724380
Molecular FormulaC24H15F7O8S
Molecular Weight596.43 g/mol
Exact Mass596.04
IUPAC Name4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid
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
InChIInChI=1S/C24H15F7O8S/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)
InChIKeyJKCYCONNTUUKKB-UHFFFAOYSA-N
XLogP5.43
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.43
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid (CID 59724380) is 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid 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.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid?
The InChIKey is JKCYCONNTUUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F7O8S/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).
What are the key properties of 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid?
4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid has a molecular weight of 596.43 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 59724380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).