sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate

C11H15F4NaO5S — CID 87644659

IUPACsodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESCC(OC(=O)C1CCCCC1)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H16F4O5S.Na/c1-7(10(12,13)11(14,15)21(17,18)19)20-9(16)8-5-3-2-4-6-8;/h7-8H,2-6H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyFDIWEIMDVHSOAQ-UHFFFAOYSA-M
MW358.29 g/mol
LogP-0.72
Rot. Bonds5

About sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate

sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 87644659) has the molecular formula C11H15F4NaO5S and a molecular weight of 358.29 g/mol. Its IUPAC name is sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
PubChem CID87644659
Molecular FormulaC11H15F4NaO5S
Molecular Weight358.29 g/mol
Exact Mass358.05
IUPAC Namesodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESCC(OC(=O)C1CCCCC1)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H16F4O5S.Na/c1-7(10(12,13)11(14,15)21(17,18)19)20-9(16)8-5-3-2-4-6-8;/h7-8H,2-6H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyFDIWEIMDVHSOAQ-UHFFFAOYSA-M
XLogP-0.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate?
The IUPAC name of sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 87644659) is sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate.
What is the SMILES notation for sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate?
The canonical SMILES for sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate is CC(OC(=O)C1CCCCC1)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate?
The InChIKey is FDIWEIMDVHSOAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F4O5S.Na/c1-7(10(12,13)11(14,15)21(17,18)19)20-9(16)8-5-3-2-4-6-8;/h7-8H,2-6H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate?
sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 358.29 g/mol, XLogP of -0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 87644659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).