2-(3-methylpentoxy)-2-oxoethanesulfinate

C8H15O4S- — CID 91116075

IUPAC2-(3-methylpentoxy)-2-oxoethanesulfinate
SMILESCCC(C)CCOC(=O)CS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-3-7(2)4-5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyKGPMGEJRKAJJKH-UHFFFAOYSA-M
MW207.27 g/mol
LogP0.84
Rot. Bonds6

About 2-(3-methylpentoxy)-2-oxoethanesulfinate

2-(3-methylpentoxy)-2-oxoethanesulfinate (PubChem CID 91116075) has the molecular formula C8H15O4S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(3-methylpentoxy)-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-(3-methylpentoxy)-2-oxoethanesulfinate
PubChem CID91116075
Molecular FormulaC8H15O4S-
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name2-(3-methylpentoxy)-2-oxoethanesulfinate
SMILESCCC(C)CCOC(=O)CS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-3-7(2)4-5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyKGPMGEJRKAJJKH-UHFFFAOYSA-M
XLogP0.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

(1-Acetylperoxysulfonyl-2-ethylhexyl) acetate
CID 21429730
3-(2-Methylbutanoyloxy)propane-1-sulfonate
CID 23528100
2-Ethylhexyl 3-methoxysulfinylpropanoate
CID 57638481
3-Methylbutyl 2-(3-methylbutoxysulfonyl)propanoate
CID 90415353
3-Methylbutyl 2-(3-methylbutoxysulfonyl)acetate
CID 90416146
Pentyl 2-pentoxysulfonylacetate
CID 90416639
3-Methyl-4-oxo-4-propoxybutane-1-sulfinate
CID 90689418
4-(2-Methylpentoxy)-4-oxobutane-1-sulfinate
CID 90716996
3-(2,3-Dimethylbutoxy)-3-oxopropane-1-sulfinate
CID 90730372
3-(2-Ethylbutoxy)-3-oxopropane-1-sulfinate
CID 90742167
2-Pentoxycarbonylbutane-1-sulfinate
CID 90749876
1-Oxo-1-pentoxypropane-2-sulfinate
CID 90758680

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentoxy)-2-oxoethanesulfinate?
The IUPAC name of 2-(3-methylpentoxy)-2-oxoethanesulfinate (CID 91116075) is 2-(3-methylpentoxy)-2-oxoethanesulfinate.
What is the SMILES notation for 2-(3-methylpentoxy)-2-oxoethanesulfinate?
The canonical SMILES for 2-(3-methylpentoxy)-2-oxoethanesulfinate is CCC(C)CCOC(=O)CS(=O)[O-].
What is the InChIKey of 2-(3-methylpentoxy)-2-oxoethanesulfinate?
The InChIKey is KGPMGEJRKAJJKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S/c1-3-7(2)4-5-12-8(9)6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 2-(3-methylpentoxy)-2-oxoethanesulfinate?
2-(3-methylpentoxy)-2-oxoethanesulfinate has a molecular weight of 207.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentoxy)-2-oxoethanesulfinate is sourced from PubChem (CID 91116075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).