1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid

C15H20F2O6S — CID 129190188

IUPAC1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
SMILESO=C1C2CC3CC1CC(CCCOC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H20F2O6S/c16-15(17,24(20,21)22)13(19)23-3-1-2-14-6-9-4-10(7-14)12(18)11(5-9)8-14/h9-11H,1-8H2,(H,20,21,22)
InChIKeyQCGVICJEEMULIW-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.19
Rot. Bonds6

About 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid (PubChem CID 129190188) has the molecular formula C15H20F2O6S and a molecular weight of 366.38 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
PubChem CID129190188
Molecular FormulaC15H20F2O6S
Molecular Weight366.38 g/mol
Exact Mass366.09
IUPAC Name1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
SMILESO=C1C2CC3CC1CC(CCCOC(=O)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H20F2O6S/c16-15(17,24(20,21)22)13(19)23-3-1-2-14-6-9-4-10(7-14)12(18)11(5-9)8-14/h9-11H,1-8H2,(H,20,21,22)
InChIKeyQCGVICJEEMULIW-UHFFFAOYSA-N
XLogP2.19
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
CID 138600715
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
5-(2-hydroperoxyethyl)adamantan-2-one
CID 89082879
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146889970
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid (CID 129190188) is 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid is O=C1C2CC3CC1CC(CCCOC(=O)C(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid?
The InChIKey is QCGVICJEEMULIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O6S/c16-15(17,24(20,21)22)13(19)23-3-1-2-14-6-9-4-10(7-14)12(18)11(5-9)8-14/h9-11H,1-8H2,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid has a molecular weight of 366.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid is sourced from PubChem (CID 129190188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).