2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide

C13H17NO5S — CID 88817180

IUPAC2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide
SMILESC=C(COC)C(N)=O.C=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H8O3S.C5H9NO2/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-4(3-8-2)5(6)7/h2-6H,1H2,(H,9,10,11);1,3H2,2H3,(H2,6,7)
InChIKeySTCRKDHSVQJNPI-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.25
Rot. Bonds5

About 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide

2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide (PubChem CID 88817180) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide.

Molecular Properties

Compound Name2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide
PubChem CID88817180
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide
SMILESC=C(COC)C(N)=O.C=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H8O3S.C5H9NO2/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-4(3-8-2)5(6)7/h2-6H,1H2,(H,9,10,11);1,3H2,2H3,(H2,6,7)
InChIKeySTCRKDHSVQJNPI-UHFFFAOYSA-N
XLogP1.25
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-ethenylbenzenesulfonic acid
CID 161490655
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine
CID 173333892
1,2-bis(ethenyl)benzene;2-methylprop-2-enamide
CID 70531006
3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
CID 87493292
2-tert-butyl-3-ethenylbenzenesulfonic acid
CID 19021303
cesium 2-ethenylbenzenesulfonate
CID 87464479
3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
CID 88750315
prop-2-enamide;2-prop-2-enylbenzenesulfonic acid
CID 175173653
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
CID 57369857
CID 57369857

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide?
The IUPAC name of 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide (CID 88817180) is 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide.
What is the SMILES notation for 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide?
The canonical SMILES for 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide is C=C(COC)C(N)=O.C=Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide?
The InChIKey is STCRKDHSVQJNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.C5H9NO2/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-4(3-8-2)5(6)7/h2-6H,1H2,(H,9,10,11);1,3H2,2H3,(H2,6,7).
What are the key properties of 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide?
2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide has a molecular weight of 299.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide is sourced from PubChem (CID 88817180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).