3-(2-methylbutoxy)-3-oxopropane-1-sulfinate

C8H15O4S- — CID 91307633

IUPAC3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
SMILESCCC(C)COC(=O)CCS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-3-7(2)6-12-8(9)4-5-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeySFDZBMGMMRWAOO-UHFFFAOYSA-M
MW207.27 g/mol
LogP0.84
Rot. Bonds6

About 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate

3-(2-methylbutoxy)-3-oxopropane-1-sulfinate (PubChem CID 91307633) has the molecular formula C8H15O4S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Name3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
PubChem CID91307633
Molecular FormulaC8H15O4S-
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
SMILESCCC(C)COC(=O)CCS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-3-7(2)6-12-8(9)4-5-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeySFDZBMGMMRWAOO-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

3-ethoxy-3-oxopropane-1-sulfinate
CID 57008838
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
2-methylbutyl 5-chloro-5-oxopentanoate
CID 91714537
2-(2-methylpentoxy)-2-oxoethanesulfinate
CID 91200813
1,4-bis(2-methylbutoxy)-1,4-dioxobutane-2-sulfinic acid
CID 20625946
2-methylbutyl 4-oxo-4-phenylbutanoate
CID 162412375
bis(2-methylbutyl) 3,3-dimethylpentanedioate
CID 90282141
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
2-(3-methylpentoxy)-2-oxoethanesulfinate
CID 91116075

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate?
The IUPAC name of 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate (CID 91307633) is 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate.
What is the SMILES notation for 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate?
The canonical SMILES for 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate is CCC(C)COC(=O)CCS(=O)[O-].
What is the InChIKey of 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate?
The InChIKey is SFDZBMGMMRWAOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S/c1-3-7(2)6-12-8(9)4-5-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate?
3-(2-methylbutoxy)-3-oxopropane-1-sulfinate 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 3-(2-methylbutoxy)-3-oxopropane-1-sulfinate is sourced from PubChem (CID 91307633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).