(prop-2-enoylamino) propane-1-sulfonate

C6H11NO4S — CID 19086449

IUPAC(prop-2-enoylamino) propane-1-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)CCC
InChIInChI=1S/C6H11NO4S/c1-3-5-12(9,10)11-7-6(8)4-2/h4H,2-3,5H2,1H3,(H,7,8)
InChIKeyKMZOJSINLAGOMV-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.04
Rot. Bonds5

About (prop-2-enoylamino) propane-1-sulfonate

(prop-2-enoylamino) propane-1-sulfonate (PubChem CID 19086449) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is (prop-2-enoylamino) propane-1-sulfonate.

Molecular Properties

Compound Name(prop-2-enoylamino) propane-1-sulfonate
PubChem CID19086449
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name(prop-2-enoylamino) propane-1-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)CCC
InChIInChI=1S/C6H11NO4S/c1-3-5-12(9,10)11-7-6(8)4-2/h4H,2-3,5H2,1H3,(H,7,8)
InChIKeyKMZOJSINLAGOMV-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (prop-2-enoylamino) propane-1-sulfonate?
The IUPAC name of (prop-2-enoylamino) propane-1-sulfonate (CID 19086449) is (prop-2-enoylamino) propane-1-sulfonate.
What is the SMILES notation for (prop-2-enoylamino) propane-1-sulfonate?
The canonical SMILES for (prop-2-enoylamino) propane-1-sulfonate is C=CC(=O)NOS(=O)(=O)CCC.
What is the InChIKey of (prop-2-enoylamino) propane-1-sulfonate?
The InChIKey is KMZOJSINLAGOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-3-5-12(9,10)11-7-6(8)4-2/h4H,2-3,5H2,1H3,(H,7,8).
What are the key properties of (prop-2-enoylamino) propane-1-sulfonate?
(prop-2-enoylamino) propane-1-sulfonate has a molecular weight of 193.22 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino) propane-1-sulfonate is sourced from PubChem (CID 19086449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).