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

C13H16O4S — CID 11011004

IUPACethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C13H16O4S/c1-4-17-13(14)11(3)9-18(15,16)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyCWZVYRPMUHVGBK-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.89
Rot. Bonds5

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

ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate (PubChem CID 11011004) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
PubChem CID11011004
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C13H16O4S/c1-4-17-13(14)11(3)9-18(15,16)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyCWZVYRPMUHVGBK-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate (CID 11011004) is ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate is C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The InChIKey is CWZVYRPMUHVGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-17-13(14)11(3)9-18(15,16)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate has a molecular weight of 268.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate is sourced from PubChem (CID 11011004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).