2-sulfinatobutanedioate

C4H3O6S-3 — CID 91820183

IUPAC2-sulfinatobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)[O-]
InChIInChI=1S/C4H6O6S/c5-3(6)1-2(4(7)8)11(9)10/h2H,1H2,(H,5,6)(H,7,8)(H,9,10)/p-3
InChIKeyMJRPJEOIZLZATH-UHFFFAOYSA-K
MW179.13 g/mol
LogP-3.88
Rot. Bonds4

About 2-sulfinatobutanedioate

2-sulfinatobutanedioate (PubChem CID 91820183) has the molecular formula C4H3O6S-3 and a molecular weight of 179.13 g/mol. Its IUPAC name is 2-sulfinatobutanedioate.

Molecular Properties

Compound Name2-sulfinatobutanedioate
PubChem CID91820183
Molecular FormulaC4H3O6S-3
Molecular Weight179.13 g/mol
Exact Mass178.97
IUPAC Name2-sulfinatobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)[O-]
InChIInChI=1S/C4H6O6S/c5-3(6)1-2(4(7)8)11(9)10/h2H,1H2,(H,5,6)(H,7,8)(H,9,10)/p-3
InChIKeyMJRPJEOIZLZATH-UHFFFAOYSA-K
XLogP-3.88
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-3.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Trisodium sulfosuccinate
CID 61598
Butanedioic acid, 2-sulfo-, sodium salt (1:?)
CID 5463927
Hydron;2-sulfobutanedioate
CID 126569211
Trilithium sulphonatosuccinate
CID 11971296
2-Sulfobutanedioate
CID 21226407
Disodium;hydron;2-sulfonatobutanedioate
CID 133065723
2-Sulfidobutanedioate
CID 4444928
2-Sulfinobutanedioic acid
CID 57304055
Sodium 2-sulfonatobutanedioate
CID 139597709
Magnesium 2-sulfobutanedioate
CID 13668953
Calcium 2-sulfobutanedioate
CID 19591703
Barium(2+);2-sulfobutanedioate
CID 19794123

Frequently Asked Questions

What is the IUPAC name of 2-sulfinatobutanedioate?
The IUPAC name of 2-sulfinatobutanedioate (CID 91820183) is 2-sulfinatobutanedioate.
What is the SMILES notation for 2-sulfinatobutanedioate?
The canonical SMILES for 2-sulfinatobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)[O-].
What is the InChIKey of 2-sulfinatobutanedioate?
The InChIKey is MJRPJEOIZLZATH-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H6O6S/c5-3(6)1-2(4(7)8)11(9)10/h2H,1H2,(H,5,6)(H,7,8)(H,9,10)/p-3.
What are the key properties of 2-sulfinatobutanedioate?
2-sulfinatobutanedioate has a molecular weight of 179.13 g/mol, XLogP of -3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfinatobutanedioate is sourced from PubChem (CID 91820183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).