1-oxo-3-phenylprop-2-ene-1-sulfonamide

C9H9NO3S — CID 141308342

IUPAC1-oxo-3-phenylprop-2-ene-1-sulfonamide
SMILESNS(=O)(=O)C(=O)C=Cc1ccccc1
InChIInChI=1S/C9H9NO3S/c10-14(12,13)9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,12,13)
InChIKeyLKRSXEISEPFWQF-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.51
Rot. Bonds2

About 1-oxo-3-phenylprop-2-ene-1-sulfonamide

1-oxo-3-phenylprop-2-ene-1-sulfonamide (PubChem CID 141308342) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-oxo-3-phenylprop-2-ene-1-sulfonamide.

Molecular Properties

Compound Name1-oxo-3-phenylprop-2-ene-1-sulfonamide
PubChem CID141308342
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name1-oxo-3-phenylprop-2-ene-1-sulfonamide
SMILESNS(=O)(=O)C(=O)C=Cc1ccccc1
InChIInChI=1S/C9H9NO3S/c10-14(12,13)9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,12,13)
InChIKeyLKRSXEISEPFWQF-UHFFFAOYSA-N
XLogP0.51
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-phenylprop-2-ene-1-sulfonamide?
The IUPAC name of 1-oxo-3-phenylprop-2-ene-1-sulfonamide (CID 141308342) is 1-oxo-3-phenylprop-2-ene-1-sulfonamide.
What is the SMILES notation for 1-oxo-3-phenylprop-2-ene-1-sulfonamide?
The canonical SMILES for 1-oxo-3-phenylprop-2-ene-1-sulfonamide is NS(=O)(=O)C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-oxo-3-phenylprop-2-ene-1-sulfonamide?
The InChIKey is LKRSXEISEPFWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c10-14(12,13)9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,12,13).
What are the key properties of 1-oxo-3-phenylprop-2-ene-1-sulfonamide?
1-oxo-3-phenylprop-2-ene-1-sulfonamide has a molecular weight of 211.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-phenylprop-2-ene-1-sulfonamide is sourced from PubChem (CID 141308342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).