1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid

C15H16F8O7S — CID 121360604

IUPAC1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OC1(C(OC(=O)C(F)(F)S(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C15H16F8O7S/c1-8(2)9(24)29-11(6-4-3-5-7-11)13(14(18,19)20,15(21,22)23)30-10(25)12(16,17)31(26,27)28/h1,3-7H2,2H3,(H,26,27,28)
InChIKeyWXCUDKUCRNITSN-UHFFFAOYSA-N
MW492.34 g/mol
LogP3.70
Rot. Bonds6

About 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 121360604) has the molecular formula C15H16F8O7S and a molecular weight of 492.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid
PubChem CID121360604
Molecular FormulaC15H16F8O7S
Molecular Weight492.34 g/mol
Exact Mass492.05
IUPAC Name1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OC1(C(OC(=O)C(F)(F)S(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CCCCC1
InChIInChI=1S/C15H16F8O7S/c1-8(2)9(24)29-11(6-4-3-5-7-11)13(14(18,19)20,15(21,22)23)30-10(25)12(16,17)31(26,27)28/h1,3-7H2,2H3,(H,26,27,28)
InChIKeyWXCUDKUCRNITSN-UHFFFAOYSA-N
XLogP3.70
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 53.70
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'}

Analyze 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
CID 118548747
[1-(1,1,3,3,3-pentafluoro-2-methyl-2-trimethylsilyloxypropyl)cyclohexyl] 2-methylprop-2-enoate
CID 58995526
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 90250893
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
CID 58999843
[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 130411163
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
1,1-difluoro-2-oxo-2-[4,4,5,5,5-pentafluoro-1-(2-methylprop-2-enoyloxy)pentan-2-yl]oxyethanesulfonic acid
CID 121360657
[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
CID 155096352

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid (CID 121360604) is 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid is C=C(C)C(=O)OC1(C(OC(=O)C(F)(F)S(=O)(=O)O)(C(F)(F)F)C(F)(F)F)CCCCC1.
What is the InChIKey of 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is WXCUDKUCRNITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F8O7S/c1-8(2)9(24)29-11(6-4-3-5-7-11)13(14(18,19)20,15(21,22)23)30-10(25)12(16,17)31(26,27)28/h1,3-7H2,2H3,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 492.34 g/mol, XLogP of 3.70, 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-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 121360604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).