4-(prop-2-enylamino)butane-1-sulfonic acid

C7H15NO3S — CID 20531795

IUPAC4-(prop-2-enylamino)butane-1-sulfonic acid
SMILESC=CCNCCCCS(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-5-8-6-3-4-7-12(9,10)11/h2,8H,1,3-7H2,(H,9,10,11)
InChIKeyUMGZKWNOUFBWBI-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.43
Rot. Bonds7

About 4-(prop-2-enylamino)butane-1-sulfonic acid

4-(prop-2-enylamino)butane-1-sulfonic acid (PubChem CID 20531795) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-(prop-2-enylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(prop-2-enylamino)butane-1-sulfonic acid
PubChem CID20531795
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name4-(prop-2-enylamino)butane-1-sulfonic acid
SMILESC=CCNCCCCS(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-5-8-6-3-4-7-12(9,10)11/h2,8H,1,3-7H2,(H,9,10,11)
InChIKeyUMGZKWNOUFBWBI-UHFFFAOYSA-N
XLogP0.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(prop-2-enylamino)butane-1-sulfonic acid (CID 20531795) is 4-(prop-2-enylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(prop-2-enylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(prop-2-enylamino)butane-1-sulfonic acid is C=CCNCCCCS(=O)(=O)O.
What is the InChIKey of 4-(prop-2-enylamino)butane-1-sulfonic acid?
The InChIKey is UMGZKWNOUFBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-2-5-8-6-3-4-7-12(9,10)11/h2,8H,1,3-7H2,(H,9,10,11).
What are the key properties of 4-(prop-2-enylamino)butane-1-sulfonic acid?
4-(prop-2-enylamino)butane-1-sulfonic acid has a molecular weight of 193.27 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enylamino)butane-1-sulfonic acid is sourced from PubChem (CID 20531795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).