1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid

C12H16F2O7S — CID 59283780

IUPAC1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid
SMILESC=CC(=O)OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C12H16F2O7S/c1-2-10(15)21-9-5-3-8(4-6-9)11(16)20-7-12(13,14)22(17,18)19/h2,8-9H,1,3-7H2,(H,17,18,19)
InChIKeyAPIXZVGRAZYBAK-UHFFFAOYSA-N
MW342.32 g/mol
LogP1.30
Rot. Bonds6

About 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid

1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid (PubChem CID 59283780) has the molecular formula C12H16F2O7S and a molecular weight of 342.32 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid
PubChem CID59283780
Molecular FormulaC12H16F2O7S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid
SMILESC=CC(=O)OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C12H16F2O7S/c1-2-10(15)21-9-5-3-8(4-6-9)11(16)20-7-12(13,14)22(17,18)19/h2,8-9H,1,3-7H2,(H,17,18,19)
InChIKeyAPIXZVGRAZYBAK-UHFFFAOYSA-N
XLogP1.30
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.30
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-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid (CID 59283780) is 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid is C=CC(=O)OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid?
The InChIKey is APIXZVGRAZYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O7S/c1-2-10(15)21-9-5-3-8(4-6-9)11(16)20-7-12(13,14)22(17,18)19/h2,8-9H,1,3-7H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid?
1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid has a molecular weight of 342.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 59283780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).