2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid

C11H11NO4S — CID 54283255

IUPAC2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid
SMILESC=CC(=O)NC(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H11NO4S/c1-2-10(13)12-11(17(14,15)16)8-9-6-4-3-5-7-9/h2-8H,1H2,(H,12,13)(H,14,15,16)
InChIKeyRSHFQHXFABFAIP-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.17
Rot. Bonds4

About 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid

2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid (PubChem CID 54283255) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid.

Molecular Properties

Compound Name2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid
PubChem CID54283255
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid
SMILESC=CC(=O)NC(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H11NO4S/c1-2-10(13)12-11(17(14,15)16)8-9-6-4-3-5-7-9/h2-8H,1H2,(H,12,13)(H,14,15,16)
InChIKeyRSHFQHXFABFAIP-UHFFFAOYSA-N
XLogP1.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.17
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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Related Compounds

1-Propanesulfonic acid, 2-methyl-2-((1-oxo-2-propenyl)amino)-, polymer with ethenylbenzene
CID 3084964
N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide
CID 17818606
2-Ethenylbenzenesulfonic acid;prop-2-enamide
CID 19389434
4-benzyl-2-hydroxy-6-oxo-1H-pyridine-3-sulfonic acid
CID 20562267
(4-benzyl-2-hydroxy-6-oxo-1H-pyridin-3-yl)methanesulfonic acid
CID 20562278
(E)-N-methylsulfonyl-3-phenylprop-2-enamide
CID 20660189
2-hydroxy-6-oxo-4-phenyl-1H-pyridine-3-sulfonic acid
CID 23334437
2-(3-Amino-3-oxoprop-1-enyl)benzenesulfonic acid
CID 53873345
2-Carbamoyl-3-phenylprop-2-ene-1-sulfonic acid
CID 53966910
3-(Hydroxyamino)-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
CID 54003183
3-Amino-3-oxo-1-phenylprop-1-ene-2-sulfonic acid
CID 54016337
1-Amino-2-methyl-1-oxo-5-phenylpent-2-ene-3-sulfonic acid
CID 73988932

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid?
The IUPAC name of 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid (CID 54283255) is 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid.
What is the SMILES notation for 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid?
The canonical SMILES for 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid is C=CC(=O)NC(=Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid?
The InChIKey is RSHFQHXFABFAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-2-10(13)12-11(17(14,15)16)8-9-6-4-3-5-7-9/h2-8H,1H2,(H,12,13)(H,14,15,16).
What are the key properties of 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid?
2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid has a molecular weight of 253.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(prop-2-enoylamino)ethenesulfonic acid is sourced from PubChem (CID 54283255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).