1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid

C14H18F2O5S — CID 59660402

IUPAC1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H18F2O5S/c15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19,20)
InChIKeyKURFYQDBVXVAOS-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.08
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid (PubChem CID 59660402) has the molecular formula C14H18F2O5S and a molecular weight of 336.36 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid
PubChem CID59660402
Molecular FormulaC14H18F2O5S
Molecular Weight336.36 g/mol
Exact Mass336.08
IUPAC Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H18F2O5S/c15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19,20)
InChIKeyKURFYQDBVXVAOS-UHFFFAOYSA-N
XLogP2.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid (CID 59660402) is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid is O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid?
The InChIKey is KURFYQDBVXVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O5S/c15-14(16,22(18,19)20)13(17)21-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid has a molecular weight of 336.36 g/mol, XLogP of 2.08, 3 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-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid is sourced from PubChem (CID 59660402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).