sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate

C15H18NNaO5S — CID 173393289

IUPACsodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
SMILESC=C(N)COC(=O)C(=C)C.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C7H11NO2.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-5(2)7(9)10-4-6(3)8;/h1-7H,(H,9,10,11);1,3-4,8H2,2H3;/q;;+1/p-1
InChIKeyXXGIWDJFNPSWBH-UHFFFAOYSA-M
MW347.37 g/mol
LogP-1.22
Rot. Bonds5

About sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate

sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate (PubChem CID 173393289) has the molecular formula C15H18NNaO5S and a molecular weight of 347.37 g/mol. Its IUPAC name is sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate.

Molecular Properties

Compound Namesodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
PubChem CID173393289
Molecular FormulaC15H18NNaO5S
Molecular Weight347.37 g/mol
Exact Mass347.08
IUPAC Namesodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
SMILESC=C(N)COC(=O)C(=C)C.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C7H11NO2.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-5(2)7(9)10-4-6(3)8;/h1-7H,(H,9,10,11);1,3-4,8H2,2H3;/q;;+1/p-1
InChIKeyXXGIWDJFNPSWBH-UHFFFAOYSA-M
XLogP-1.22
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
CID 173352414
2-methylprop-2-enamide;2-phenylethenesulfonic acid
CID 146593099
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
sodium;ethenyl acetate;2-phenylethenesulfonate
CID 159801460
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
disodium;but-3-enoate;2-phenylethenesulfonate
CID 173243903
2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid
CID 57262237
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
CID 87308391
sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide
CID 158566274

Frequently Asked Questions

What is the IUPAC name of sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate?
The IUPAC name of sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate (CID 173393289) is sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate.
What is the SMILES notation for sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate?
The canonical SMILES for sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate is C=C(N)COC(=O)C(=C)C.O=S(=O)([O-])C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate?
The InChIKey is XXGIWDJFNPSWBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S.C7H11NO2.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-5(2)7(9)10-4-6(3)8;/h1-7H,(H,9,10,11);1,3-4,8H2,2H3;/q;;+1/p-1.
What are the key properties of sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate?
sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate has a molecular weight of 347.37 g/mol, XLogP of -1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate is sourced from PubChem (CID 173393289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).