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

C9H17O4S- — CID 90742167

IUPAC3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate
SMILESCCC(CC)COC(=O)CCS(=O)[O-]
InChIInChI=1S/C9H18O4S/c1-3-8(4-2)7-13-9(10)5-6-14(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1
InChIKeyROGLWLOGFMYHMZ-UHFFFAOYSA-M
MW221.30 g/mol
LogP1.24
Rot. Bonds7

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

3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate (PubChem CID 90742167) has the molecular formula C9H17O4S- and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Name3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate
PubChem CID90742167
Molecular FormulaC9H17O4S-
Molecular Weight221.30 g/mol
Exact Mass221.09
IUPAC Name3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate
SMILESCCC(CC)COC(=O)CCS(=O)[O-]
InChIInChI=1S/C9H18O4S/c1-3-8(4-2)7-13-9(10)5-6-14(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1
InChIKeyROGLWLOGFMYHMZ-UHFFFAOYSA-M
XLogP1.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate?
The IUPAC name of 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate (CID 90742167) is 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate.
What is the SMILES notation for 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate?
The canonical SMILES for 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate is CCC(CC)COC(=O)CCS(=O)[O-].
What is the InChIKey of 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate?
The InChIKey is ROGLWLOGFMYHMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O4S/c1-3-8(4-2)7-13-9(10)5-6-14(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate?
3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate has a molecular weight of 221.30 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutoxy)-3-oxopropane-1-sulfinate is sourced from PubChem (CID 90742167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).