2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid

C12H14O5S — CID 132604891

IUPAC2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
SMILESCCOC(=O)/C=C/c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C12H14O5S/c1-3-17-12(13)7-5-10-8-9(2)4-6-11(10)18(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)/b7-5+
InChIKeyWRFVATACZMBYLF-FNORWQNLSA-N
MW270.31 g/mol
LogP1.82
Rot. Bonds4

About 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid

2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid (PubChem CID 132604891) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
PubChem CID132604891
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
SMILESCCOC(=O)/C=C/c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C12H14O5S/c1-3-17-12(13)7-5-10-8-9(2)4-6-11(10)18(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)/b7-5+
InChIKeyWRFVATACZMBYLF-FNORWQNLSA-N
XLogP1.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
azane;2-ethenyl-4-methylbenzenesulfonic acid
CID 173319527
ethyl (E)-3-[4-[(2-chloro-4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 32676711
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-[2-(3-methylbenzoyl)phenyl]prop-2-enoate
CID 68696894
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-[7-methyl-2-oxo-1-(2-oxoethyl)quinolin-4-yl]prop-2-enoate
CID 88867113
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid (CID 132604891) is 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid is CCOC(=O)/C=C/c1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid?
The InChIKey is WRFVATACZMBYLF-FNORWQNLSA-N. The full InChI is InChI=1S/C12H14O5S/c1-3-17-12(13)7-5-10-8-9(2)4-6-11(10)18(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)/b7-5+.
What are the key properties of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid?
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid has a molecular weight of 270.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 132604891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).