2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid

C7H12F2O4S — CID 58112903

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)O
InChIInChI=1S/C7H12F2O4S/c1-6(2,3)5(10)13-4-7(8,9)14(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyZWTDPAWWUFPZHI-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.39
Rot. Bonds3

About 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid

2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid (PubChem CID 58112903) has the molecular formula C7H12F2O4S and a molecular weight of 230.23 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
PubChem CID58112903
Molecular FormulaC7H12F2O4S
Molecular Weight230.23 g/mol
Exact Mass230.04
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)O
InChIInChI=1S/C7H12F2O4S/c1-6(2,3)5(10)13-4-7(8,9)14(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyZWTDPAWWUFPZHI-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid;hydride
CID 173011787
(2,2-difluoro-2-methylsulfonylethyl) 2,2-dimethylpropanoate
CID 143779600
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid
CID 87123479
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
CID 172748865
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
methylsulfinylmethyl 2,2-dimethylpropanoate
CID 88600432
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 123416365
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid (CID 58112903) is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid is CC(C)(C)C(=O)OCC(F)(F)S(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid?
The InChIKey is ZWTDPAWWUFPZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4S/c1-6(2,3)5(10)13-4-7(8,9)14(11)12/h4H2,1-3H3,(H,11,12).
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid?
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid has a molecular weight of 230.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid is sourced from PubChem (CID 58112903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).