2-sulfobutanedioate

C4H4O7S-2 — CID 21226407

IUPAC2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O
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)/p-2
InChIKeyULUAUXLGCMPNKK-UHFFFAOYSA-L
MW196.14 g/mol
LogP-3.87
Rot. Bonds4

About 2-sulfobutanedioate

2-sulfobutanedioate (PubChem CID 21226407) has the molecular formula C4H4O7S-2 and a molecular weight of 196.14 g/mol. Its IUPAC name is 2-sulfobutanedioate.

Molecular Properties

Compound Name2-sulfobutanedioate
PubChem CID21226407
Molecular FormulaC4H4O7S-2
Molecular Weight196.14 g/mol
Exact Mass195.97
IUPAC Name2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O
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)/p-2
InChIKeyULUAUXLGCMPNKK-UHFFFAOYSA-L
XLogP-3.87
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-3.87
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 2-sulfobutanedioate?
The IUPAC name of 2-sulfobutanedioate (CID 21226407) is 2-sulfobutanedioate.
What is the SMILES notation for 2-sulfobutanedioate?
The canonical SMILES for 2-sulfobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.
What is the InChIKey of 2-sulfobutanedioate?
The InChIKey is ULUAUXLGCMPNKK-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-sulfobutanedioate?
2-sulfobutanedioate has a molecular weight of 196.14 g/mol, XLogP of -3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfobutanedioate is sourced from PubChem (CID 21226407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).