1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate

C12H15F2O7S- — CID 59283779

IUPAC1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate
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)/p-1
InChIKeyAPIXZVGRAZYBAK-UHFFFAOYSA-M
MW341.31 g/mol
LogP0.96
Rot. Bonds6

About 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate

1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate (PubChem CID 59283779) has the molecular formula C12H15F2O7S- and a molecular weight of 341.31 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate
PubChem CID59283779
Molecular FormulaC12H15F2O7S-
Molecular Weight341.31 g/mol
Exact Mass341.05
IUPAC Name1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate
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)/p-1
InChIKeyAPIXZVGRAZYBAK-UHFFFAOYSA-M
XLogP0.96
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate (CID 59283779) is 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate 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)oxyethanesulfonate?
The InChIKey is APIXZVGRAZYBAK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate?
1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate has a molecular weight of 341.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate is sourced from PubChem (CID 59283779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).