[4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate

C24H17F15O5S — CID 19770040

IUPAC[4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate
SMILESCCOC(C(=O)c1ccc(OS(=O)(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H17F15O5S/c1-2-43-16(13-6-4-3-5-7-13)15(40)12-8-10-14(11-9-12)44-45(41,42)18(27)20(30,31)22(34,35)24(38,39)23(36,37)21(32,33)19(28,29)17(25)26/h3-11,16-18H,2H2,1H3
InChIKeyMDCHAEJDHAUOCB-UHFFFAOYSA-N
MW702.43 g/mol
LogP7.73
Rot. Bonds15

About [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate

[4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate (PubChem CID 19770040) has the molecular formula C24H17F15O5S and a molecular weight of 702.43 g/mol. Its IUPAC name is [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate
PubChem CID19770040
Molecular FormulaC24H17F15O5S
Molecular Weight702.43 g/mol
Exact Mass702.06
IUPAC Name[4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate
SMILESCCOC(C(=O)c1ccc(OS(=O)(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H17F15O5S/c1-2-43-16(13-6-4-3-5-7-13)15(40)12-8-10-14(11-9-12)44-45(41,42)18(27)20(30,31)22(34,35)24(38,39)23(36,37)21(32,33)19(28,29)17(25)26/h3-11,16-18H,2H2,1H3
InChIKeyMDCHAEJDHAUOCB-UHFFFAOYSA-N
XLogP7.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.43
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate?
The IUPAC name of [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate (CID 19770040) is [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate.
What is the SMILES notation for [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate?
The canonical SMILES for [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate is CCOC(C(=O)c1ccc(OS(=O)(=O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate?
The InChIKey is MDCHAEJDHAUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F15O5S/c1-2-43-16(13-6-4-3-5-7-13)15(40)12-8-10-14(11-9-12)44-45(41,42)18(27)20(30,31)22(34,35)24(38,39)23(36,37)21(32,33)19(28,29)17(25)26/h3-11,16-18H,2H2,1H3.
What are the key properties of [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate?
[4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate has a molecular weight of 702.43 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-phenylacetyl)phenyl] 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctane-1-sulfonate is sourced from PubChem (CID 19770040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).