1-(prop-2-enoylamino)butane-1-sulfonic acid

C7H13NO4S — CID 21454305

IUPAC1-(prop-2-enoylamino)butane-1-sulfonic acid
SMILESC=CC(=O)NC(CCC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-3-5-7(13(10,11)12)8-6(9)4-2/h4,7H,2-3,5H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyDSIGYWYKUCPBAF-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.30
Rot. Bonds5

About 1-(prop-2-enoylamino)butane-1-sulfonic acid

1-(prop-2-enoylamino)butane-1-sulfonic acid (PubChem CID 21454305) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(prop-2-enoylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(prop-2-enoylamino)butane-1-sulfonic acid
PubChem CID21454305
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name1-(prop-2-enoylamino)butane-1-sulfonic acid
SMILESC=CC(=O)NC(CCC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-3-5-7(13(10,11)12)8-6(9)4-2/h4,7H,2-3,5H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyDSIGYWYKUCPBAF-UHFFFAOYSA-N
XLogP0.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enoylamino)butane-1-sulfonic acid?
The IUPAC name of 1-(prop-2-enoylamino)butane-1-sulfonic acid (CID 21454305) is 1-(prop-2-enoylamino)butane-1-sulfonic acid.
What is the SMILES notation for 1-(prop-2-enoylamino)butane-1-sulfonic acid?
The canonical SMILES for 1-(prop-2-enoylamino)butane-1-sulfonic acid is C=CC(=O)NC(CCC)S(=O)(=O)O.
What is the InChIKey of 1-(prop-2-enoylamino)butane-1-sulfonic acid?
The InChIKey is DSIGYWYKUCPBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-5-7(13(10,11)12)8-6(9)4-2/h4,7H,2-3,5H2,1H3,(H,8,9)(H,10,11,12).
What are the key properties of 1-(prop-2-enoylamino)butane-1-sulfonic acid?
1-(prop-2-enoylamino)butane-1-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enoylamino)butane-1-sulfonic acid is sourced from PubChem (CID 21454305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).