2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid

C13H20F2O6S — CID 163460881

IUPAC2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1CC(CC)C(=O)C(C)(OC(=O)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C13H20F2O6S/c1-4-8-6-9(5-2)10(16)12(3,7-8)21-11(17)13(14,15)22(18,19)20/h8-9H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyBOLHJNUIKGFMPU-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.18
Rot. Bonds5

About 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid

2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 163460881) has the molecular formula C13H20F2O6S and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID163460881
Molecular FormulaC13H20F2O6S
Molecular Weight342.36 g/mol
Exact Mass342.09
IUPAC Name2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1CC(CC)C(=O)C(C)(OC(=O)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C13H20F2O6S/c1-4-8-6-9(5-2)10(16)12(3,7-8)21-11(17)13(14,15)22(18,19)20/h8-9H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyBOLHJNUIKGFMPU-UHFFFAOYSA-N
XLogP2.18
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid
CID 88967983
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid
CID 163698270
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88566762
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
(3-ethyl-7-methyl-4-oxo-1-bicyclo[3.3.1]nonanyl) 2,2-difluoro-2-sulfanylacetate;methanol
CID 144518092
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1,1-difluoro-2-[6-(methoxymethoxy)-4-oxospiro[6,6a-dihydro-3aH-[1,3]dithiolo[4,5-c]furan-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid
CID 130375723

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid (CID 163460881) is 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid is CCC1CC(CC)C(=O)C(C)(OC(=O)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is BOLHJNUIKGFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O6S/c1-4-8-6-9(5-2)10(16)12(3,7-8)21-11(17)13(14,15)22(18,19)20/h8-9H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 342.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1-methyl-2-oxocyclohexyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 163460881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).