3-(2-ethylhexoxy)propane-1-sulfinate

C11H23O3S- — CID 57293433

IUPAC3-(2-ethylhexoxy)propane-1-sulfinate
SMILESCCCCC(CC)COCCCS(=O)[O-]
InChIInChI=1S/C11H24O3S/c1-3-5-7-11(4-2)10-14-8-6-9-15(12)13/h11H,3-10H2,1-2H3,(H,12,13)/p-1
InChIKeyJKOAUYCLCUCOPO-UHFFFAOYSA-M
MW235.37 g/mol
LogP2.49
Rot. Bonds10

About 3-(2-ethylhexoxy)propane-1-sulfinate

3-(2-ethylhexoxy)propane-1-sulfinate (PubChem CID 57293433) has the molecular formula C11H23O3S- and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)propane-1-sulfinate.

Molecular Properties

Compound Name3-(2-ethylhexoxy)propane-1-sulfinate
PubChem CID57293433
Molecular FormulaC11H23O3S-
Molecular Weight235.37 g/mol
Exact Mass235.14
IUPAC Name3-(2-ethylhexoxy)propane-1-sulfinate
SMILESCCCCC(CC)COCCCS(=O)[O-]
InChIInChI=1S/C11H24O3S/c1-3-5-7-11(4-2)10-14-8-6-9-15(12)13/h11H,3-10H2,1-2H3,(H,12,13)/p-1
InChIKeyJKOAUYCLCUCOPO-UHFFFAOYSA-M
XLogP2.49
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)propane-1-sulfinate?
The IUPAC name of 3-(2-ethylhexoxy)propane-1-sulfinate (CID 57293433) is 3-(2-ethylhexoxy)propane-1-sulfinate.
What is the SMILES notation for 3-(2-ethylhexoxy)propane-1-sulfinate?
The canonical SMILES for 3-(2-ethylhexoxy)propane-1-sulfinate is CCCCC(CC)COCCCS(=O)[O-].
What is the InChIKey of 3-(2-ethylhexoxy)propane-1-sulfinate?
The InChIKey is JKOAUYCLCUCOPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24O3S/c1-3-5-7-11(4-2)10-14-8-6-9-15(12)13/h11H,3-10H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 3-(2-ethylhexoxy)propane-1-sulfinate?
3-(2-ethylhexoxy)propane-1-sulfinate has a molecular weight of 235.37 g/mol, XLogP of 2.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)propane-1-sulfinate is sourced from PubChem (CID 57293433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).