1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid

C17H21F5O9S — CID 118265160

IUPAC1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid
SMILESCC1(C)C2CCC1(C)C1(OCC(COC(=O)C(F)(F)F)O1)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H21F5O9S/c1-13(2)9-4-5-14(13,3)15(10(9)30-12(24)17(21,22)32(25,26)27)29-7-8(31-15)6-28-11(23)16(18,19)20/h8-10H,4-7H2,1-3H3,(H,25,26,27)
InChIKeyLHBRHLVIVDYSKE-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.05
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid

1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid (PubChem CID 118265160) has the molecular formula C17H21F5O9S and a molecular weight of 496.40 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid
PubChem CID118265160
Molecular FormulaC17H21F5O9S
Molecular Weight496.40 g/mol
Exact Mass496.08
IUPAC Name1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid
SMILESCC1(C)C2CCC1(C)C1(OCC(COC(=O)C(F)(F)F)O1)C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H21F5O9S/c1-13(2)9-4-5-14(13,3)15(10(9)30-12(24)17(21,22)32(25,26)27)29-7-8(31-15)6-28-11(23)16(18,19)20/h8-10H,4-7H2,1-3H3,(H,25,26,27)
InChIKeyLHBRHLVIVDYSKE-UHFFFAOYSA-N
XLogP2.05
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic 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-difluoro-2-oxo-2-(4',7',7'-trimethylspiro[1,3-dithiolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl)oxyethanesulfonic acid
CID 88989660
2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 126756014
1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid
CID 118265183
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
1,1-difluoro-2-[(3-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonic acid
CID 89000413
1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid
CID 89337872
1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid
CID 118265112
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
[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 175375522
1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
CID 129190016
[3'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl 2,2-difluorobutanoate
CID 118261311
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid (CID 118265160) is 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid is CC1(C)C2CCC1(C)C1(OCC(COC(=O)C(F)(F)F)O1)C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid?
The InChIKey is LHBRHLVIVDYSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O9S/c1-13(2)9-4-5-14(13,3)15(10(9)30-12(24)17(21,22)32(25,26)27)29-7-8(31-15)6-28-11(23)16(18,19)20/h8-10H,4-7H2,1-3H3,(H,25,26,27).
What are the key properties of 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid has a molecular weight of 496.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[4',7',7'-trimethyl-4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxyethanesulfonic acid is sourced from PubChem (CID 118265160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).