hydron;2-sulfobutanedioate

C4H6O7S — CID 126569211

IUPAChydron;2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[H+].[H+]
InChIInChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyULUAUXLGCMPNKK-UHFFFAOYSA-N
MW198.15 g/mol
LogP-3.64
Rot. Bonds4

About hydron;2-sulfobutanedioate

hydron;2-sulfobutanedioate (PubChem CID 126569211) has the molecular formula C4H6O7S and a molecular weight of 198.15 g/mol. Its IUPAC name is hydron;2-sulfobutanedioate.

Molecular Properties

Compound Namehydron;2-sulfobutanedioate
PubChem CID126569211
Molecular FormulaC4H6O7S
Molecular Weight198.15 g/mol
Exact Mass197.98
IUPAC Namehydron;2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[H+].[H+]
InChIInChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyULUAUXLGCMPNKK-UHFFFAOYSA-N
XLogP-3.64
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 5-3.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydron;2-sulfobutanedioate?
The IUPAC name of hydron;2-sulfobutanedioate (CID 126569211) is hydron;2-sulfobutanedioate.
What is the SMILES notation for hydron;2-sulfobutanedioate?
The canonical SMILES for hydron;2-sulfobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[H+].[H+].
What is the InChIKey of hydron;2-sulfobutanedioate?
The InChIKey is ULUAUXLGCMPNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11).
What are the key properties of hydron;2-sulfobutanedioate?
hydron;2-sulfobutanedioate has a molecular weight of 198.15 g/mol, XLogP of -3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;2-sulfobutanedioate is sourced from PubChem (CID 126569211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).