2-ethenylbenzenesulfonic acid;prop-2-enamide

C11H13NO4S — CID 19389434

IUPAC2-ethenylbenzenesulfonic acid;prop-2-enamide
SMILESC=CC(N)=O.C=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H8O3S.C3H5NO/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-2-3(4)5/h2-6H,1H2,(H,9,10,11);2H,1H2,(H2,4,5)
InChIKeySQURDUGCDDXHCW-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.23
Rot. Bonds3

About 2-ethenylbenzenesulfonic acid;prop-2-enamide

2-ethenylbenzenesulfonic acid;prop-2-enamide (PubChem CID 19389434) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-ethenylbenzenesulfonic acid;prop-2-enamide.

Molecular Properties

Compound Name2-ethenylbenzenesulfonic acid;prop-2-enamide
PubChem CID19389434
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Name2-ethenylbenzenesulfonic acid;prop-2-enamide
SMILESC=CC(N)=O.C=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H8O3S.C3H5NO/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-2-3(4)5/h2-6H,1H2,(H,9,10,11);2H,1H2,(H2,4,5)
InChIKeySQURDUGCDDXHCW-UHFFFAOYSA-N
XLogP1.23
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.23
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 2-ethenylbenzenesulfonic acid;prop-2-enamide?
The IUPAC name of 2-ethenylbenzenesulfonic acid;prop-2-enamide (CID 19389434) is 2-ethenylbenzenesulfonic acid;prop-2-enamide.
What is the SMILES notation for 2-ethenylbenzenesulfonic acid;prop-2-enamide?
The canonical SMILES for 2-ethenylbenzenesulfonic acid;prop-2-enamide is C=CC(N)=O.C=Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-ethenylbenzenesulfonic acid;prop-2-enamide?
The InChIKey is SQURDUGCDDXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.C3H5NO/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-2-3(4)5/h2-6H,1H2,(H,9,10,11);2H,1H2,(H2,4,5).
What are the key properties of 2-ethenylbenzenesulfonic acid;prop-2-enamide?
2-ethenylbenzenesulfonic acid;prop-2-enamide has a molecular weight of 255.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbenzenesulfonic acid;prop-2-enamide is sourced from PubChem (CID 19389434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).