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

C9H9F4NaO4S — CID 139995602

IUPACsodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESO=C1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H10F4O4S.Na/c10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14;/h4-6H,1-3H2,(H,15,16,17);/q;+1/p-1
InChIKeyRLKNQOFKVSWIFV-UHFFFAOYSA-M
MW312.22 g/mol
LogP-1.62
Rot. Bonds3

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

sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (PubChem CID 139995602) has the molecular formula C9H9F4NaO4S and a molecular weight of 312.22 g/mol. Its IUPAC name is sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
PubChem CID139995602
Molecular FormulaC9H9F4NaO4S
Molecular Weight312.22 g/mol
Exact Mass312.01
IUPAC Namesodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESO=C1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H10F4O4S.Na/c10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14;/h4-6H,1-3H2,(H,15,16,17);/q;+1/p-1
InChIKeyRLKNQOFKVSWIFV-UHFFFAOYSA-M
XLogP-1.62
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
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 sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The IUPAC name of sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (CID 139995602) is sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.
What is the SMILES notation for sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The canonical SMILES for sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is O=C1CC2CC1CC2C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The InChIKey is RLKNQOFKVSWIFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10F4O4S.Na/c10-8(11,9(12,13)18(15,16)17)6-2-5-1-4(6)3-7(5)14;/h4-6H,1-3H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate has a molecular weight of 312.22 g/mol, XLogP of -1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is sourced from PubChem (CID 139995602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).