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

C6H11NO4S — CID 18551427

IUPAC(prop-2-enoylamino) propane-2-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)C(C)C
InChIInChI=1S/C6H11NO4S/c1-4-6(8)7-11-12(9,10)5(2)3/h4-5H,1H2,2-3H3,(H,7,8)
InChIKeyFRMQWVIYTMRLOQ-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.04
Rot. Bonds4

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

(prop-2-enoylamino) propane-2-sulfonate (PubChem CID 18551427) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is (prop-2-enoylamino) propane-2-sulfonate.

Molecular Properties

Compound Name(prop-2-enoylamino) propane-2-sulfonate
PubChem CID18551427
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name(prop-2-enoylamino) propane-2-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)C(C)C
InChIInChI=1S/C6H11NO4S/c1-4-6(8)7-11-12(9,10)5(2)3/h4-5H,1H2,2-3H3,(H,7,8)
InChIKeyFRMQWVIYTMRLOQ-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-2-sulfonate?
The IUPAC name of (prop-2-enoylamino) propane-2-sulfonate (CID 18551427) is (prop-2-enoylamino) propane-2-sulfonate.
What is the SMILES notation for (prop-2-enoylamino) propane-2-sulfonate?
The canonical SMILES for (prop-2-enoylamino) propane-2-sulfonate is C=CC(=O)NOS(=O)(=O)C(C)C.
What is the InChIKey of (prop-2-enoylamino) propane-2-sulfonate?
The InChIKey is FRMQWVIYTMRLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-4-6(8)7-11-12(9,10)5(2)3/h4-5H,1H2,2-3H3,(H,7,8).
What are the key properties of (prop-2-enoylamino) propane-2-sulfonate?
(prop-2-enoylamino) propane-2-sulfonate has a molecular weight of 193.22 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino) propane-2-sulfonate is sourced from PubChem (CID 18551427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).