1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid

C13H15F5O7S — CID 59222780

IUPAC1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
SMILESC=CC(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H15F5O7S/c1-2-9(19)24-8-5-3-7(4-6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2,7-8,11H,1,3-6H2,(H,21,22,23)
InChIKeyUOZCWCUKTUSUID-UHFFFAOYSA-N
MW410.31 g/mol
LogP2.23
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid (PubChem CID 59222780) has the molecular formula C13H15F5O7S and a molecular weight of 410.31 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
PubChem CID59222780
Molecular FormulaC13H15F5O7S
Molecular Weight410.31 g/mol
Exact Mass410.05
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
SMILESC=CC(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H15F5O7S/c1-2-9(19)24-8-5-3-7(4-6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2,7-8,11H,1,3-6H2,(H,21,22,23)
InChIKeyUOZCWCUKTUSUID-UHFFFAOYSA-N
XLogP2.23
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid (CID 59222780) is 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid is C=CC(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid?
The InChIKey is UOZCWCUKTUSUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O7S/c1-2-9(19)24-8-5-3-7(4-6-8)10(20)25-11(12(14,15)16)13(17,18)26(21,22)23/h2,7-8,11H,1,3-6H2,(H,21,22,23).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid has a molecular weight of 410.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 59222780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).