1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid

C13H18F4O4S — CID 88902183

IUPAC1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1CCC(O)CC21
InChIInChI=1S/C13H18F4O4S/c14-12(15,13(16,17)22(19,20)21)11-4-6-3-10(11)8-2-1-7(18)5-9(6)8/h6-11,18H,1-5H2,(H,19,20,21)
InChIKeyLRRVXXAJROIHBE-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.54
Rot. Bonds3

About 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid (PubChem CID 88902183) has the molecular formula C13H18F4O4S and a molecular weight of 346.34 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid
PubChem CID88902183
Molecular FormulaC13H18F4O4S
Molecular Weight346.34 g/mol
Exact Mass346.09
IUPAC Name1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1CCC(O)CC21
InChIInChI=1S/C13H18F4O4S/c14-12(15,13(16,17)22(19,20)21)11-4-6-3-10(11)8-2-1-7(18)5-9(6)8/h6-11,18H,1-5H2,(H,19,20,21)
InChIKeyLRRVXXAJROIHBE-UHFFFAOYSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid (CID 88902183) is 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1CCC(O)CC21.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid?
The InChIKey is LRRVXXAJROIHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4O4S/c14-12(15,13(16,17)22(19,20)21)11-4-6-3-10(11)8-2-1-7(18)5-9(6)8/h6-11,18H,1-5H2,(H,19,20,21).
What are the key properties of 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid has a molecular weight of 346.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid is sourced from PubChem (CID 88902183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).