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

C14H22F2O9S — CID 146637270

IUPAC2-[[2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxolan-4-yl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)(C)OC(=O)CC1OC(C)(C)OC1COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F2O9S/c1-12(2,3)25-10(17)6-8-9(24-13(4,5)23-8)7-22-11(18)14(15,16)26(19,20)21/h8-9H,6-7H2,1-5H3,(H,19,20,21)
InChIKeyQSLKRFQDDIMTKK-UHFFFAOYSA-N
MW404.38 g/mol
LogP1.26
Rot. Bonds6

About 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

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 (PubChem CID 146637270) has the molecular formula C14H22F2O9S and a molecular weight of 404.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxolan-4-yl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID146637270
Molecular FormulaC14H22F2O9S
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name2-[[2,2-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxolan-4-yl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)(C)OC(=O)CC1OC(C)(C)OC1COC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F2O9S/c1-12(2,3)25-10(17)6-8-9(24-13(4,5)23-8)7-22-11(18)14(15,16)26(19,20)21/h8-9H,6-7H2,1-5H3,(H,19,20,21)
InChIKeyQSLKRFQDDIMTKK-UHFFFAOYSA-N
XLogP1.26
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CC1OC(C)(C)OC1COC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is QSLKRFQDDIMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O9S/c1-12(2,3)25-10(17)6-8-9(24-13(4,5)23-8)7-22-11(18)14(15,16)26(19,20)21/h8-9H,6-7H2,1-5H3,(H,19,20,21).
What are the key properties of 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?
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 has a molecular weight of 404.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146637270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).