1-ethoxyethanesulfinate

C4H9O3S- — CID 174315970

IUPAC1-ethoxyethanesulfinate
SMILESCCOC(C)S(=O)[O-]
InChIInChI=1S/C4H10O3S/c1-3-7-4(2)8(5)6/h4H,3H2,1-2H3,(H,5,6)/p-1
InChIKeyVBZZDXHHMCGGCX-UHFFFAOYSA-M
MW137.18 g/mol
LogP0.25
Rot. Bonds3

About 1-ethoxyethanesulfinate

1-ethoxyethanesulfinate (PubChem CID 174315970) has the molecular formula C4H9O3S- and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-ethoxyethanesulfinate.

Molecular Properties

Compound Name1-ethoxyethanesulfinate
PubChem CID174315970
Molecular FormulaC4H9O3S-
Molecular Weight137.18 g/mol
Exact Mass137.03
IUPAC Name1-ethoxyethanesulfinate
SMILESCCOC(C)S(=O)[O-]
InChIInChI=1S/C4H10O3S/c1-3-7-4(2)8(5)6/h4H,3H2,1-2H3,(H,5,6)/p-1
InChIKeyVBZZDXHHMCGGCX-UHFFFAOYSA-M
XLogP0.25
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(butane-2-sulfinate)
CID 88826639
1,1-diethoxyethane
CID 7765
(2R)-2-ethoxy-3-methylbutanal
CID 124526091
2-ethoxy-1-(2-ethoxypropoxy)propane
CID 21277912
1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane;sulfane
CID 87563963
2-ethoxypropane;zinc
CID 174321747
sodium 2-ethoxypropanoate
CID 141029681
(2R,3R)-1,1,3-triethoxy-2-methylbutane
CID 129365387
2,2-diethoxyacetate
CID 22600241
(2R)-1,2-diethoxypropane
CID 92973991
carbonic acid;1,1-diethoxyethane
CID 87827362

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethanesulfinate?
The IUPAC name of 1-ethoxyethanesulfinate (CID 174315970) is 1-ethoxyethanesulfinate.
What is the SMILES notation for 1-ethoxyethanesulfinate?
The canonical SMILES for 1-ethoxyethanesulfinate is CCOC(C)S(=O)[O-].
What is the InChIKey of 1-ethoxyethanesulfinate?
The InChIKey is VBZZDXHHMCGGCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O3S/c1-3-7-4(2)8(5)6/h4H,3H2,1-2H3,(H,5,6)/p-1.
What are the key properties of 1-ethoxyethanesulfinate?
1-ethoxyethanesulfinate has a molecular weight of 137.18 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethanesulfinate is sourced from PubChem (CID 174315970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).