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

C6H11NO4S — CID 11528501

IUPAC1-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(CC)S(=O)(=O)O
InChIInChI=1S/C6H11NO4S/c1-3-5(8)7-6(4-2)12(9,10)11/h3,6H,1,4H2,2H3,(H,7,8)(H,9,10,11)
InChIKeyIAUGBVWVWDTCJV-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.09
Rot. Bonds4

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

1-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 11528501) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 1-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID11528501
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name1-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(CC)S(=O)(=O)O
InChIInChI=1S/C6H11NO4S/c1-3-5(8)7-6(4-2)12(9,10)11/h3,6H,1,4H2,2H3,(H,7,8)(H,9,10,11)
InChIKeyIAUGBVWVWDTCJV-UHFFFAOYSA-N
XLogP-0.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.09
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)propane-1-sulfonic acid?
The IUPAC name of 1-(prop-2-enoylamino)propane-1-sulfonic acid (CID 11528501) is 1-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 1-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 1-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(CC)S(=O)(=O)O.
What is the InChIKey of 1-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is IAUGBVWVWDTCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-3-5(8)7-6(4-2)12(9,10)11/h3,6H,1,4H2,2H3,(H,7,8)(H,9,10,11).
What are the key properties of 1-(prop-2-enoylamino)propane-1-sulfonic acid?
1-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 193.22 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11528501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).