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

C11H13F2O9S- — CID 140639454

IUPAC2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC1(C)OC2C(COC(=O)C(F)(F)S(=O)(=O)[O-])OC(=O)C2(C)O1
InChIInChI=1S/C11H14F2O9S/c1-9(2)21-6-5(20-7(14)10(6,3)22-9)4-19-8(15)11(12,13)23(16,17)18/h5-6H,4H2,1-3H3,(H,16,17,18)/p-1
InChIKeyDCKSMLCBXDZFBH-UHFFFAOYSA-M
MW359.28 g/mol
LogP-0.50
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-oxoethanesulfonate

2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 140639454) has the molecular formula C11H13F2O9S- and a molecular weight of 359.28 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-oxoethanesulfonate.

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-oxoethanesulfonate
PubChem CID140639454
Molecular FormulaC11H13F2O9S-
Molecular Weight359.28 g/mol
Exact Mass359.03
IUPAC Name2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC1(C)OC2C(COC(=O)C(F)(F)S(=O)(=O)[O-])OC(=O)C2(C)O1
InChIInChI=1S/C11H14F2O9S/c1-9(2)21-6-5(20-7(14)10(6,3)22-9)4-19-8(15)11(12,13)23(16,17)18/h5-6H,4H2,1-3H3,(H,16,17,18)/p-1
InChIKeyDCKSMLCBXDZFBH-UHFFFAOYSA-M
XLogP-0.50
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate 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-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639461
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
[(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
[(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-[(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfinic acid
CID 158460966
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
5-O-Methanesulfonate-2,3-O-isopropylidene-2-C-methyl-D-ribonic-gamma-lactone
CID 90477987
(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methyl methanesulfonate
CID 130143110

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-oxoethanesulfonate?
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-oxoethanesulfonate (CID 140639454) is 2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate.
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-oxoethanesulfonate?
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-oxoethanesulfonate is CC1(C)OC2C(COC(=O)C(F)(F)S(=O)(=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-oxoethanesulfonate?
The InChIKey is DCKSMLCBXDZFBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F2O9S/c1-9(2)21-6-5(20-7(14)10(6,3)22-9)4-19-8(15)11(12,13)23(16,17)18/h5-6H,4H2,1-3H3,(H,16,17,18)/p-1.
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-oxoethanesulfonate?
2-[(2,2,3a-trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 359.28 g/mol, XLogP of -0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-oxoethanesulfonate is sourced from PubChem (CID 140639454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).