2-sulfobutanedioic acid;hydrate

C4H8O8S — CID 87187855

IUPAC2-sulfobutanedioic acid;hydrate
SMILESO.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O7S.H2O/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H2
InChIKeyIYKFEWJBDDZJMY-UHFFFAOYSA-N
MW216.17 g/mol
LogP-2.02
Rot. Bonds4

About 2-sulfobutanedioic acid;hydrate

2-sulfobutanedioic acid;hydrate (PubChem CID 87187855) has the molecular formula C4H8O8S and a molecular weight of 216.17 g/mol. Its IUPAC name is 2-sulfobutanedioic acid;hydrate.

Molecular Properties

Compound Name2-sulfobutanedioic acid;hydrate
PubChem CID87187855
Molecular FormulaC4H8O8S
Molecular Weight216.17 g/mol
Exact Mass215.99
IUPAC Name2-sulfobutanedioic acid;hydrate
SMILESO.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O7S.H2O/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H2
InChIKeyIYKFEWJBDDZJMY-UHFFFAOYSA-N
XLogP-2.02
TPSA160.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-sulfobutanedioic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium;hydride;2-sulfobutanedioic acid
CID 173197982
cyanamide;2-sulfobutanedioic acid
CID 172826907
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
CID 135221506
2-hydroxysulfonothioylbutanedioic acid
CID 159845011
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470

Frequently Asked Questions

What is the IUPAC name of 2-sulfobutanedioic acid;hydrate?
The IUPAC name of 2-sulfobutanedioic acid;hydrate (CID 87187855) is 2-sulfobutanedioic acid;hydrate.
What is the SMILES notation for 2-sulfobutanedioic acid;hydrate?
The canonical SMILES for 2-sulfobutanedioic acid;hydrate is O.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-sulfobutanedioic acid;hydrate?
The InChIKey is IYKFEWJBDDZJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O7S.H2O/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);1H2.
What are the key properties of 2-sulfobutanedioic acid;hydrate?
2-sulfobutanedioic acid;hydrate has a molecular weight of 216.17 g/mol, XLogP of -2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfobutanedioic acid;hydrate is sourced from PubChem (CID 87187855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).