2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate

C19H20O5S — CID 134503885

IUPAC2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCCOc1ccccc1
InChIInChI=1S/C19H20O5S/c1-15-8-10-18(11-9-15)25(21,22)14-16(2)19(20)24-13-12-23-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3
InChIKeyKLUUNCFVKIQVTJ-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.95
Rot. Bonds8

About 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate

2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate (PubChem CID 134503885) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
PubChem CID134503885
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCCOc1ccccc1
InChIInChI=1S/C19H20O5S/c1-15-8-10-18(11-9-15)25(21,22)14-16(2)19(20)24-13-12-23-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3
InChIKeyKLUUNCFVKIQVTJ-UHFFFAOYSA-N
XLogP2.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650308
2-(2-ethoxyethoxy)ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 118650319
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 150357429
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
ethyl 2-(bromomethyl)prop-2-enoate;ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate;4-methylbenzenesulfonate
CID 159316240
2-phenoxyethyl 2-oxobutanoate
CID 71400908
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-fluoro-1,4-dimethylbenzene;bis(2-phenoxyethyl 2-methylprop-2-enoate)
CID 144896572
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The IUPAC name of 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate (CID 134503885) is 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate.
What is the SMILES notation for 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The canonical SMILES for 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate is C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The InChIKey is KLUUNCFVKIQVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S/c1-15-8-10-18(11-9-15)25(21,22)14-16(2)19(20)24-13-12-23-17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3.
What are the key properties of 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate has a molecular weight of 360.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate is sourced from PubChem (CID 134503885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).