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

C10H11F2O9S- — CID 140639461

IUPAC2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC1(C)OC2C(=O)OC(COC(=O)C(F)(F)S(=O)(=O)[O-])C2O1
InChIInChI=1S/C10H12F2O9S/c1-9(2)20-5-4(19-7(13)6(5)21-9)3-18-8(14)10(11,12)22(15,16)17/h4-6H,3H2,1-2H3,(H,15,16,17)/p-1
InChIKeyVHLBRHHIMVDQPK-UHFFFAOYSA-M
MW345.25 g/mol
LogP-0.89
Rot. Bonds4

About 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

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 (PubChem CID 140639461) has the molecular formula C10H11F2O9S- and a molecular weight of 345.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID140639461
Molecular FormulaC10H11F2O9S-
Molecular Weight345.25 g/mol
Exact Mass345.01
IUPAC Name2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC1(C)OC2C(=O)OC(COC(=O)C(F)(F)S(=O)(=O)[O-])C2O1
InChIInChI=1S/C10H12F2O9S/c1-9(2)20-5-4(19-7(13)6(5)21-9)3-18-8(14)10(11,12)22(15,16)17/h4-6H,3H2,1-2H3,(H,15,16,17)/p-1
InChIKeyVHLBRHHIMVDQPK-UHFFFAOYSA-M
XLogP-0.89
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate
CID 89347742
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-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639447
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
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11230891
methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10788344
methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 10808742
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate
CID 10936602
[(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
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 100930867

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC2C(=O)OC(COC(=O)C(F)(F)S(=O)(=O)[O-])C2O1.
What is the InChIKey of 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?
The InChIKey is VHLBRHHIMVDQPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12F2O9S/c1-9(2)20-5-4(19-7(13)6(5)21-9)3-18-8(14)10(11,12)22(15,16)17/h4-6H,3H2,1-2H3,(H,15,16,17)/p-1.
What are the key properties of 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?
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 has a molecular weight of 345.25 g/mol, XLogP of -0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140639461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).