4-sulfamoylbut-2-enoic acid

C4H7NO4S — CID 173211865

IUPAC4-sulfamoylbut-2-enoic acid
SMILESNS(=O)(=O)CC=CC(=O)O
InChIInChI=1S/C4H7NO4S/c5-10(8,9)3-1-2-4(6)7/h1-2H,3H2,(H,6,7)(H2,5,8,9)
InChIKeyFMDXBUQEIXSTCC-UHFFFAOYSA-N
MW165.17 g/mol
LogP-1.08
Rot. Bonds3

About 4-sulfamoylbut-2-enoic acid

4-sulfamoylbut-2-enoic acid (PubChem CID 173211865) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is 4-sulfamoylbut-2-enoic acid.

Molecular Properties

Compound Name4-sulfamoylbut-2-enoic acid
PubChem CID173211865
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC Name4-sulfamoylbut-2-enoic acid
SMILESNS(=O)(=O)CC=CC(=O)O
InChIInChI=1S/C4H7NO4S/c5-10(8,9)3-1-2-4(6)7/h1-2H,3H2,(H,6,7)(H2,5,8,9)
InChIKeyFMDXBUQEIXSTCC-UHFFFAOYSA-N
XLogP-1.08
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;ethanesulfonamide
CID 174568618
hepta-2,5-dienedioic acid
CID 74058962
5-sulfopent-2-enoic acid
CID 87392465
(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
pent-2-enedioic acid
CID 87399612
(E)-pent-2-enoic acid
CID 638122
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
(E)-4-amino-4-oxobut-2-ene-1-sulfonic acid
CID 87656174
(2Z)-5-methylhexa-2,5-dienoic acid
CID 55299633
(E)-hex-2-enoic acid
CID 5282707
pent-2-enoic acid;hydrochloride
CID 156883966

Frequently Asked Questions

What is the IUPAC name of 4-sulfamoylbut-2-enoic acid?
The IUPAC name of 4-sulfamoylbut-2-enoic acid (CID 173211865) is 4-sulfamoylbut-2-enoic acid.
What is the SMILES notation for 4-sulfamoylbut-2-enoic acid?
The canonical SMILES for 4-sulfamoylbut-2-enoic acid is NS(=O)(=O)CC=CC(=O)O.
What is the InChIKey of 4-sulfamoylbut-2-enoic acid?
The InChIKey is FMDXBUQEIXSTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S/c5-10(8,9)3-1-2-4(6)7/h1-2H,3H2,(H,6,7)(H2,5,8,9).
What are the key properties of 4-sulfamoylbut-2-enoic acid?
4-sulfamoylbut-2-enoic acid has a molecular weight of 165.17 g/mol, XLogP of -1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfamoylbut-2-enoic acid is sourced from PubChem (CID 173211865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).