1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid

C20H15F5O5S — CID 166909157

IUPAC1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid
SMILESO=C(OCC1(C(F)(F)F)CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C20H15F5O5S/c21-19(22,31(27,28)29)17(26)30-10-18(20(23,24)25)9-15-11-5-1-3-7-13(11)16(18)14-8-4-2-6-12(14)15/h1-8,15-16H,9-10H2,(H,27,28,29)
InChIKeyYLCDKUYKWAUSDB-UHFFFAOYSA-N
MW462.39 g/mol
LogP4.24
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid (PubChem CID 166909157) has the molecular formula C20H15F5O5S and a molecular weight of 462.39 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid
PubChem CID166909157
Molecular FormulaC20H15F5O5S
Molecular Weight462.39 g/mol
Exact Mass462.06
IUPAC Name1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid
SMILESO=C(OCC1(C(F)(F)F)CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C20H15F5O5S/c21-19(22,31(27,28)29)17(26)30-10-18(20(23,24)25)9-15-11-5-1-3-7-13(11)16(18)14-8-4-2-6-12(14)15/h1-8,15-16H,9-10H2,(H,27,28,29)
InChIKeyYLCDKUYKWAUSDB-UHFFFAOYSA-N
XLogP4.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid (CID 166909157) is 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid is O=C(OCC1(C(F)(F)F)CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid?
The InChIKey is YLCDKUYKWAUSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O5S/c21-19(22,31(27,28)29)17(26)30-10-18(20(23,24)25)9-15-11-5-1-3-7-13(11)16(18)14-8-4-2-6-12(14)15/h1-8,15-16H,9-10H2,(H,27,28,29).
What are the key properties of 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid has a molecular weight of 462.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid is sourced from PubChem (CID 166909157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).