2-(sulfomethyl)but-2-enedioic acid

C5H6O7S — CID 57117469

IUPAC2-(sulfomethyl)but-2-enedioic acid
SMILESO=C(O)C=C(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H6O7S/c6-4(7)1-3(5(8)9)2-13(10,11)12/h1H,2H2,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyDWBSNQVTQJTGJK-UHFFFAOYSA-N
MW210.16 g/mol
LogP-1.03
Rot. Bonds4

About 2-(sulfomethyl)but-2-enedioic acid

2-(sulfomethyl)but-2-enedioic acid (PubChem CID 57117469) has the molecular formula C5H6O7S and a molecular weight of 210.16 g/mol. Its IUPAC name is 2-(sulfomethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(sulfomethyl)but-2-enedioic acid
PubChem CID57117469
Molecular FormulaC5H6O7S
Molecular Weight210.16 g/mol
Exact Mass209.98
IUPAC Name2-(sulfomethyl)but-2-enedioic acid
SMILESO=C(O)C=C(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H6O7S/c6-4(7)1-3(5(8)9)2-13(10,11)12/h1H,2H2,(H,6,7)(H,8,9)(H,10,11,12)
InChIKeyDWBSNQVTQJTGJK-UHFFFAOYSA-N
XLogP-1.03
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
CID 174945087
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329
benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175326169
azane;2-sulfoacetic acid
CID 131882326
(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
2-(3-oxoprop-2-enyl)but-2-enedioic acid
CID 91102033
lithium 2-oxo-3-sulfopropanoate
CID 175429623
ethane;2-sulfoacetic acid
CID 87201731
disodium;hydride;2-sulfoacetic acid
CID 173199775
(Z)-2-decylbut-2-enedioic acid
CID 18386424

Frequently Asked Questions

What is the IUPAC name of 2-(sulfomethyl)but-2-enedioic acid?
The IUPAC name of 2-(sulfomethyl)but-2-enedioic acid (CID 57117469) is 2-(sulfomethyl)but-2-enedioic acid.
What is the SMILES notation for 2-(sulfomethyl)but-2-enedioic acid?
The canonical SMILES for 2-(sulfomethyl)but-2-enedioic acid is O=C(O)C=C(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(sulfomethyl)but-2-enedioic acid?
The InChIKey is DWBSNQVTQJTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O7S/c6-4(7)1-3(5(8)9)2-13(10,11)12/h1H,2H2,(H,6,7)(H,8,9)(H,10,11,12).
What are the key properties of 2-(sulfomethyl)but-2-enedioic acid?
2-(sulfomethyl)but-2-enedioic acid has a molecular weight of 210.16 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfomethyl)but-2-enedioic acid is sourced from PubChem (CID 57117469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).