ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid

C13H16O5S — CID 172860525

IUPACethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid
SMILESC=COC(=O)C1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-6(7)5-3-4-5/h2-5H,1H3,(H,8,9,10);2,5H,1,3-4H2
InChIKeyZHDGXOOSQQKICY-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.32
Rot. Bonds3

About ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid

ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid (PubChem CID 172860525) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid
PubChem CID172860525
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Nameethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid
SMILESC=COC(=O)C1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-6(7)5-3-4-5/h2-5H,1H3,(H,8,9,10);2,5H,1,3-4H2
InChIKeyZHDGXOOSQQKICY-UHFFFAOYSA-N
XLogP2.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid (CID 172860525) is ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid is C=COC(=O)C1CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid?
The InChIKey is ZHDGXOOSQQKICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H8O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-6(7)5-3-4-5/h2-5H,1H3,(H,8,9,10);2,5H,1,3-4H2.
What are the key properties of ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid?
ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid has a molecular weight of 284.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl cyclopropanecarboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172860525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).