1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

C9H11F4O4S- — CID 58445779

IUPAC1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14/h4-7,14H,1-3H2,(H,15,16,17)/p-1
InChIKeyMZBDQKZFNNTWET-UHFFFAOYSA-M
MW291.24 g/mol
LogP1.17
Rot. Bonds3

About 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (PubChem CID 58445779) has the molecular formula C9H11F4O4S- and a molecular weight of 291.24 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
PubChem CID58445779
Molecular FormulaC9H11F4O4S-
Molecular Weight291.24 g/mol
Exact Mass291.03
IUPAC Name1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14/h4-7,14H,1-3H2,(H,15,16,17)/p-1
InChIKeyMZBDQKZFNNTWET-UHFFFAOYSA-M
XLogP1.17
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (CID 58445779) is 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1CC2O.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The InChIKey is MZBDQKZFNNTWET-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F4O4S/c10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14/h4-7,14H,1-3H2,(H,15,16,17)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate has a molecular weight of 291.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is sourced from PubChem (CID 58445779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).