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

C13H18F2O7S — CID 58372235

IUPAC1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
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)
InChIKeyCGRCYEFMEFHFRP-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.69
Rot. Bonds6

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

1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid (PubChem CID 58372235) has the molecular formula C13H18F2O7S and a molecular weight of 356.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
PubChem CID58372235
Molecular FormulaC13H18F2O7S
Molecular Weight356.34 g/mol
Exact Mass356.07
IUPAC Name1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
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)
InChIKeyCGRCYEFMEFHFRP-UHFFFAOYSA-N
XLogP1.69
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.69
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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Related Compounds

4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 58193476
1,1-Difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonate
CID 58372234
1,1-Difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate
CID 58372326
1,1-Difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 58372327
1,1,3,3,3-Pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate
CID 59222731
1,1,3,3,3-Pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 59222732
1,1,3,3,3-Pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonate
CID 59222779
1,1,3,3,3-Pentafluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
CID 59222780
1,1-Difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonate
CID 59283779
1,1-Difluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxyethanesulfonic acid
CID 59283780
1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[3-(2-methylprop-2-enoyloxy)cyclohexyl]ethoxy]ethanesulfonic acid
CID 59482631
4-(4-Acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 89433514

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid (CID 58372235) is 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid 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]oxyethanesulfonic acid?
The InChIKey is CGRCYEFMEFHFRP-UHFFFAOYSA-N. 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).
What are the key properties of 1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid has a molecular weight of 356.34 g/mol, XLogP of 1.69, 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-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 58372235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).