ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate

C12H14O4S — CID 86308026

IUPACethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O4S/c1-3-16-12(13)9-6-10-4-7-11(8-5-10)17(2,14)15/h4-9H,3H2,1-2H3/b9-6-
InChIKeyYOUOTKHSWKCRQF-TWGQIWQCSA-N
MW254.31 g/mol
LogP1.67
Rot. Bonds4

About ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate

ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate (PubChem CID 86308026) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
PubChem CID86308026
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Nameethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H14O4S/c1-3-16-12(13)9-6-10-4-7-11(8-5-10)17(2,14)15/h4-9H,3H2,1-2H3/b9-6-
InChIKeyYOUOTKHSWKCRQF-TWGQIWQCSA-N
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.67
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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Related Compounds

ethyl (E)-3-[4-[(2,6-diethylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 75421839
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate (CID 86308026) is ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate is CCOC(=O)/C=C\c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate?
The InChIKey is YOUOTKHSWKCRQF-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-16-12(13)9-6-10-4-7-11(8-5-10)17(2,14)15/h4-9H,3H2,1-2H3/b9-6-.
What are the key properties of ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate?
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate has a molecular weight of 254.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 86308026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).