1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid

C10H14F2O7S — CID 58571453

IUPAC1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
SMILESO=COC1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H14F2O7S/c11-10(12,20(15,16)17)5-18-9(14)7-3-1-2-4-8(7)19-6-13/h6-8H,1-5H2,(H,15,16,17)
InChIKeyTUGKWRRTLZNFTR-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.74
Rot. Bonds6

About 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid

1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid (PubChem CID 58571453) has the molecular formula C10H14F2O7S and a molecular weight of 316.28 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
PubChem CID58571453
Molecular FormulaC10H14F2O7S
Molecular Weight316.28 g/mol
Exact Mass316.04
IUPAC Name1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
SMILESO=COC1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H14F2O7S/c11-10(12,20(15,16)17)5-18-9(14)7-3-1-2-4-8(7)19-6-13/h6-8H,1-5H2,(H,15,16,17)
InChIKeyTUGKWRRTLZNFTR-UHFFFAOYSA-N
XLogP0.74
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid
CID 167364137
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate
CID 21053372
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
trans-ethyl (1R,2R)-2-acetyloxycyclohexane-1-carboxylate
CID 101255181
1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091850
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 166978115
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
CID 87656005

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid (CID 58571453) is 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid is O=COC1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid?
The InChIKey is TUGKWRRTLZNFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O7S/c11-10(12,20(15,16)17)5-18-9(14)7-3-1-2-4-8(7)19-6-13/h6-8H,1-5H2,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid?
1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid has a molecular weight of 316.28 g/mol, XLogP of 0.74, 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-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 58571453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).