1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate

C13H17F2O7S- — CID 58372234

IUPAC1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C13H18F2O7S/c1-8(2)11(16)22-10-5-3-9(4-6-10)12(17)21-7-13(14,15)23(18,19)20/h9-10H,1,3-7H2,2H3,(H,18,19,20)/p-1
InChIKeyCGRCYEFMEFHFRP-UHFFFAOYSA-M
MW355.34 g/mol
LogP1.35
Rot. Bonds6

About 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate

1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 58372234) has the molecular formula C13H17F2O7S- and a molecular weight of 355.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate
PubChem CID58372234
Molecular FormulaC13H17F2O7S-
Molecular Weight355.34 g/mol
Exact Mass355.07
IUPAC Name1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C13H18F2O7S/c1-8(2)11(16)22-10-5-3-9(4-6-10)12(17)21-7-13(14,15)23(18,19)20/h9-10H,1,3-7H2,2H3,(H,18,19,20)/p-1
InChIKeyCGRCYEFMEFHFRP-UHFFFAOYSA-M
XLogP1.35
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.35
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-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate (CID 58372234) is 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate is C=C(C)C(=O)OC1CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC1.
What is the InChIKey of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate?
The InChIKey is CGRCYEFMEFHFRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O7S/c1-8(2)11(16)22-10-5-3-9(4-6-10)12(17)21-7-13(14,15)23(18,19)20/h9-10H,1,3-7H2,2H3,(H,18,19,20)/p-1.
What are the key properties of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate?
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 355.34 g/mol, XLogP of 1.35, 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-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 58372234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).