2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate

C8H15O4S- — CID 90949582

IUPAC2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate
SMILESCC(C)(C)CCOC(=O)CS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-8(2,3)4-5-12-7(9)6-13(10)11/h4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyBFOYKTCFXVQNQO-UHFFFAOYSA-M
MW207.27 g/mol
LogP0.84
Rot. Bonds4

About 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate

2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate (PubChem CID 90949582) has the molecular formula C8H15O4S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate
PubChem CID90949582
Molecular FormulaC8H15O4S-
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate
SMILESCC(C)(C)CCOC(=O)CS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-8(2,3)4-5-12-7(9)6-13(10)11/h4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyBFOYKTCFXVQNQO-UHFFFAOYSA-M
XLogP0.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
CID 91015987
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
2-(3-methylpentoxy)-2-oxoethanesulfinate
CID 91116075
4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
CID 59660279
3,3-dimethylbutyl 2-amino-2-methylpropanoate
CID 66227109
3,3-dimethylbutyl 3-(tert-butylamino)propanoate
CID 66224635
3,3-dimethylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863396
3,3-dimethylbutyl 2-(2-methylpropylamino)acetate
CID 66226218
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
CID 66226213
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate?
The IUPAC name of 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate (CID 90949582) is 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate is CC(C)(C)CCOC(=O)CS(=O)[O-].
What is the InChIKey of 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate?
The InChIKey is BFOYKTCFXVQNQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S/c1-8(2,3)4-5-12-7(9)6-13(10)11/h4-6H2,1-3H3,(H,10,11)/p-1.
What are the key properties of 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate?
2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate has a molecular weight of 207.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate is sourced from PubChem (CID 90949582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).