benzenesulfonate;2-sulfobutanedioate

C10H9O10S2-3 — CID 20502016

IUPACbenzenesulfonate;2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C4H6O7S/c7-10(8,9)6-4-2-1-3-5-6;5-3(6)1-2(4(7)8)12(9,10)11/h1-5H,(H,7,8,9);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/p-3
InChIKeyXVDZCSSGGQCEPZ-UHFFFAOYSA-K
MW353.31 g/mol
LogP-3.28
Rot. Bonds5

About benzenesulfonate;2-sulfobutanedioate

benzenesulfonate;2-sulfobutanedioate (PubChem CID 20502016) has the molecular formula C10H9O10S2-3 and a molecular weight of 353.31 g/mol. Its IUPAC name is benzenesulfonate;2-sulfobutanedioate.

Molecular Properties

Compound Namebenzenesulfonate;2-sulfobutanedioate
PubChem CID20502016
Molecular FormulaC10H9O10S2-3
Molecular Weight353.31 g/mol
Exact Mass352.97
IUPAC Namebenzenesulfonate;2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C4H6O7S/c7-10(8,9)6-4-2-1-3-5-6;5-3(6)1-2(4(7)8)12(9,10)11/h1-5H,(H,7,8,9);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/p-3
InChIKeyXVDZCSSGGQCEPZ-UHFFFAOYSA-K
XLogP-3.28
TPSA191.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 5-3.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzenesulfonate;2-sulfobutanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;2-sulfobutanedioate?
The IUPAC name of benzenesulfonate;2-sulfobutanedioate (CID 20502016) is benzenesulfonate;2-sulfobutanedioate.
What is the SMILES notation for benzenesulfonate;2-sulfobutanedioate?
The canonical SMILES for benzenesulfonate;2-sulfobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;2-sulfobutanedioate?
The InChIKey is XVDZCSSGGQCEPZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H6O3S.C4H6O7S/c7-10(8,9)6-4-2-1-3-5-6;5-3(6)1-2(4(7)8)12(9,10)11/h1-5H,(H,7,8,9);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/p-3.
What are the key properties of benzenesulfonate;2-sulfobutanedioate?
benzenesulfonate;2-sulfobutanedioate has a molecular weight of 353.31 g/mol, XLogP of -3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;2-sulfobutanedioate is sourced from PubChem (CID 20502016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).