2-sulfinobutanedioic acid

C4H6O6S — CID 57304055

IUPAC2-sulfinobutanedioic acid
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)
InChIKeyMJRPJEOIZLZATH-UHFFFAOYSA-N
MW182.15 g/mol
LogP-0.86
Rot. Bonds4

About 2-sulfinobutanedioic acid

2-sulfinobutanedioic acid (PubChem CID 57304055) has the molecular formula C4H6O6S and a molecular weight of 182.15 g/mol. Its IUPAC name is 2-sulfinobutanedioic acid.

Molecular Properties

Compound Name2-sulfinobutanedioic acid
PubChem CID57304055
Molecular FormulaC4H6O6S
Molecular Weight182.15 g/mol
Exact Mass181.99
IUPAC Name2-sulfinobutanedioic acid
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)
InChIKeyMJRPJEOIZLZATH-UHFFFAOYSA-N
XLogP-0.86
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sulfosuccinic acid monosodium salt
CID 21220
4-Sulfobutanoic acid
CID 21206169
Disodium sulfosuccinate
CID 12905177
Sulfosuccinic Acid Sodium Salt
CID 23671698
Butanedioic acid, 2-sulfo-, sodium salt (1:?)
CID 5463927
Sulfinosuccinate
CID 91820183
Hydron;2-sulfobutanedioate
CID 126569211
Sodium sulfosuccinic acid
CID 86739946
Sulfosuccinic acid, monopotassium salt
CID 23693795
Butanedioic acid, 2-sulfo-, ammonium salt (1:1)
CID 115799
2,3-Dicarboxypropylsulfonic acid
CID 21559778
Sulpho-succinate-water
CID 87187855

Frequently Asked Questions

What is the IUPAC name of 2-sulfinobutanedioic acid?
The IUPAC name of 2-sulfinobutanedioic acid (CID 57304055) is 2-sulfinobutanedioic acid.
What is the SMILES notation for 2-sulfinobutanedioic acid?
The canonical SMILES for 2-sulfinobutanedioic acid is O=C(O)CC(C(=O)O)S(=O)O.
What is the InChIKey of 2-sulfinobutanedioic acid?
The InChIKey is MJRPJEOIZLZATH-UHFFFAOYSA-N. 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).
What are the key properties of 2-sulfinobutanedioic acid?
2-sulfinobutanedioic acid has a molecular weight of 182.15 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfinobutanedioic acid is sourced from PubChem (CID 57304055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).