2-methylprop-2-enamide;2-phenylethenesulfonic acid

C12H15NO4S — CID 146593099

IUPAC2-methylprop-2-enamide;2-phenylethenesulfonic acid
SMILESC=C(C)C(N)=O.O=S(=O)(O)C=Cc1ccccc1
InChIInChI=1S/C8H8O3S.C4H7NO/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3(2)4(5)6/h1-7H,(H,9,10,11);1H2,2H3,(H2,5,6)
InChIKeyGJBCRPIHRFUVSU-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.59
Rot. Bonds3

About 2-methylprop-2-enamide;2-phenylethenesulfonic acid

2-methylprop-2-enamide;2-phenylethenesulfonic acid (PubChem CID 146593099) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-methylprop-2-enamide;2-phenylethenesulfonic acid.

Molecular Properties

Compound Name2-methylprop-2-enamide;2-phenylethenesulfonic acid
PubChem CID146593099
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-methylprop-2-enamide;2-phenylethenesulfonic acid
SMILESC=C(C)C(N)=O.O=S(=O)(O)C=Cc1ccccc1
InChIInChI=1S/C8H8O3S.C4H7NO/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3(2)4(5)6/h1-7H,(H,9,10,11);1H2,2H3,(H2,5,6)
InChIKeyGJBCRPIHRFUVSU-UHFFFAOYSA-N
XLogP1.59
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.59
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

CID 161089433
CID 161089433
(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
CID 87308391
CID 159387083
CID 159387083
hydride;2-phenylethenesulfonic acid;rubidium(1+)
CID 173085855
sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 173393289
sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
CID 174291197
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
2-phenylethenesulfonic acid;pyridine
CID 173034936
sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
CID 173352414
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
sodium;ethenyl acetate;2-phenylethenesulfonate
CID 159801460

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enamide;2-phenylethenesulfonic acid?
The IUPAC name of 2-methylprop-2-enamide;2-phenylethenesulfonic acid (CID 146593099) is 2-methylprop-2-enamide;2-phenylethenesulfonic acid.
What is the SMILES notation for 2-methylprop-2-enamide;2-phenylethenesulfonic acid?
The canonical SMILES for 2-methylprop-2-enamide;2-phenylethenesulfonic acid is C=C(C)C(N)=O.O=S(=O)(O)C=Cc1ccccc1.
What is the InChIKey of 2-methylprop-2-enamide;2-phenylethenesulfonic acid?
The InChIKey is GJBCRPIHRFUVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.C4H7NO/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3(2)4(5)6/h1-7H,(H,9,10,11);1H2,2H3,(H2,5,6).
What are the key properties of 2-methylprop-2-enamide;2-phenylethenesulfonic acid?
2-methylprop-2-enamide;2-phenylethenesulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enamide;2-phenylethenesulfonic acid is sourced from PubChem (CID 146593099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).