1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid

C12H13F5O7S3 — CID 118265183

IUPAC1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid
SMILESO=C(OCC1CSC2(CCCC2OC(=O)C(F)(F)S(=O)(=O)O)S1)C(F)(F)F
InChIInChI=1S/C12H13F5O7S3/c13-11(14,15)8(18)23-4-6-5-25-10(26-6)3-1-2-7(10)24-9(19)12(16,17)27(20,21)22/h6-7H,1-5H2,(H,20,21,22)
InChIKeyXMSPWLODUAUSGB-UHFFFAOYSA-N
MW460.42 g/mol
LogP2.21
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid (PubChem CID 118265183) has the molecular formula C12H13F5O7S3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid
PubChem CID118265183
Molecular FormulaC12H13F5O7S3
Molecular Weight460.42 g/mol
Exact Mass459.97
IUPAC Name1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid
SMILESO=C(OCC1CSC2(CCCC2OC(=O)C(F)(F)S(=O)(=O)O)S1)C(F)(F)F
InChIInChI=1S/C12H13F5O7S3/c13-11(14,15)8(18)23-4-6-5-25-10(26-6)3-1-2-7(10)24-9(19)12(16,17)27(20,21)22/h6-7H,1-5H2,(H,20,21,22)
InChIKeyXMSPWLODUAUSGB-UHFFFAOYSA-N
XLogP2.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
2-[[3,3-bis(hydroxymethyl)-1,5-dithiaspiro[5.5]undecan-11-yl]oxycarbonyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 118265463
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
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
[4-(2,2,2-trifluoroacetyl)oxyspiro[4.5]decan-10-yl] 2,2,2-trifluoroacetate
CID 142690231
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
1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
CID 129190016
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-piperidin-4-yloxyethanesulfonic acid
CID 89393960
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
1,1-difluoro-2-[2-[2-[(2-fluoroacetyl)oxymethyl]-3-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-methylpropyl]sulfanyl-2-sulfanylcyclopentyl]oxy-2-oxoethanesulfonic acid
CID 126756312
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid?
The IUPAC name of 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) is 1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid is O=C(OCC1CSC2(CCCC2OC(=O)C(F)(F)S(=O)(=O)O)S1)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid?
The InChIKey is XMSPWLODUAUSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O7S3/c13-11(14,15)8(18)23-4-6-5-25-10(26-6)3-1-2-7(10)24-9(19)12(16,17)27(20,21)22/h6-7H,1-5H2,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid has a molecular weight of 460.42 g/mol, XLogP of 2.21, 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-[[3-[(2,2,2-trifluoroacetyl)oxymethyl]-1,4-dithiaspiro[4.4]nonan-9-yl]oxy]ethanesulfonic acid is sourced from PubChem (CID 118265183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).