ethyl 4-(2-phenylethenylsulfonyloxy)benzoate

C17H16O5S — CID 3570617

IUPACethyl 4-(2-phenylethenylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C17H16O5S/c1-2-21-17(18)15-8-10-16(11-9-15)22-23(19,20)13-12-14-6-4-3-5-7-14/h3-13H,2H2,1H3
InChIKeyPBCQYYSSCAJILR-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.24
Rot. Bonds6

About ethyl 4-(2-phenylethenylsulfonyloxy)benzoate

ethyl 4-(2-phenylethenylsulfonyloxy)benzoate (PubChem CID 3570617) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 4-(2-phenylethenylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-phenylethenylsulfonyloxy)benzoate
PubChem CID3570617
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Nameethyl 4-(2-phenylethenylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C17H16O5S/c1-2-21-17(18)15-8-10-16(11-9-15)22-23(19,20)13-12-14-6-4-3-5-7-14/h3-13H,2H2,1H3
InChIKeyPBCQYYSSCAJILR-UHFFFAOYSA-N
XLogP3.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 4-(2-phenylethenylsulfonyloxy)benzoate 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

Benzyl 4-Hydroxybenzoate
CID 7180
Propylparaben Sodium
CID 23679044
p-Anisic anhydride
CID 69928
Butylparaben Sodium
CID 23671890
2-(4-Hydroxyphenyl)Ethyl 4-Methoxybenzoate
CID 14704104
1,1'-(1,6-Hexanediyl) bis(4-methoxybenzoate)
CID 4926787
Sodium Isobutylparaben
CID 23662515
Potassium Propylparaben
CID 23662516
Potassium Butylparaben
CID 23663689
Potassium Ethylparaben
CID 23696798
Ethyl 4-(phenylmethoxy)benzoate
CID 191414
Methyl 4-(benzyloxy)benzoate
CID 299810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenylethenylsulfonyloxy)benzoate?
The IUPAC name of ethyl 4-(2-phenylethenylsulfonyloxy)benzoate (CID 3570617) is ethyl 4-(2-phenylethenylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 4-(2-phenylethenylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 4-(2-phenylethenylsulfonyloxy)benzoate is CCOC(=O)c1ccc(OS(=O)(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(2-phenylethenylsulfonyloxy)benzoate?
The InChIKey is PBCQYYSSCAJILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-2-21-17(18)15-8-10-16(11-9-15)22-23(19,20)13-12-14-6-4-3-5-7-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-(2-phenylethenylsulfonyloxy)benzoate?
ethyl 4-(2-phenylethenylsulfonyloxy)benzoate has a molecular weight of 332.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenylethenylsulfonyloxy)benzoate is sourced from PubChem (CID 3570617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).