2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid

C11H14F2O8S — CID 158460966

IUPAC2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid
SMILESCC1(C)OC2C(COC(=O)C(F)(F)S(=O)O)OC(=O)C2(C)O1
InChIInChI=1S/C11H14F2O8S/c1-9(2)20-6-5(19-7(14)10(6,3)21-9)4-18-8(15)11(12,13)22(16)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyVWKXVYNBRBSZKZ-UHFFFAOYSA-N
MW344.29 g/mol
LogP0.18
Rot. Bonds4

About 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid

2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid (PubChem CID 158460966) has the molecular formula C11H14F2O8S and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid
PubChem CID158460966
Molecular FormulaC11H14F2O8S
Molecular Weight344.29 g/mol
Exact Mass344.04
IUPAC Name2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid
SMILESCC1(C)OC2C(COC(=O)C(F)(F)S(=O)O)OC(=O)C2(C)O1
InChIInChI=1S/C11H14F2O8S/c1-9(2)20-6-5(19-7(14)10(6,3)21-9)4-18-8(15)11(12,13)22(16)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyVWKXVYNBRBSZKZ-UHFFFAOYSA-N
XLogP0.18
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid with MolForge

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Related Compounds

2-[(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624577
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624579
2-[(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639454
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639461
2-[[2,2-Dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxolan-4-yl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 146637270
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2,2-trifluoroethanesulfonate
CID 11759421
methyl (3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
CID 51357750
[(3aS,6R,6aS)-2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 102150675
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid
CID 160286262

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid?
The IUPAC name of 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid (CID 158460966) is 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid.
What is the SMILES notation for 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid?
The canonical SMILES for 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid is CC1(C)OC2C(COC(=O)C(F)(F)S(=O)O)OC(=O)C2(C)O1.
What is the InChIKey of 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid?
The InChIKey is VWKXVYNBRBSZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O8S/c1-9(2)20-6-5(19-7(14)10(6,3)21-9)4-18-8(15)11(12,13)22(16)17/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid?
2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid has a molecular weight of 344.29 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid is sourced from PubChem (CID 158460966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).