2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid

C17H15FO5S — CID 102496493

IUPAC2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid
SMILESCCOC(=O)/C=C/c1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O
InChIInChI=1S/C17H15FO5S/c1-2-23-16(19)11-8-13-4-3-5-15(17(13)24(20,21)22)12-6-9-14(18)10-7-12/h3-11H,2H2,1H3,(H,20,21,22)/b11-8+
InChIKeyQSTSQMPCLAFNLL-DHZHZOJOSA-N
MW350.37 g/mol
LogP3.32
Rot. Bonds5

About 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid

2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid (PubChem CID 102496493) has the molecular formula C17H15FO5S and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid
PubChem CID102496493
Molecular FormulaC17H15FO5S
Molecular Weight350.37 g/mol
Exact Mass350.06
IUPAC Name2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid
SMILESCCOC(=O)/C=C/c1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O
InChIInChI=1S/C17H15FO5S/c1-2-23-16(19)11-8-13-4-3-5-15(17(13)24(20,21)22)12-6-9-14(18)10-7-12/h3-11H,2H2,1H3,(H,20,21,22)/b11-8+
InChIKeyQSTSQMPCLAFNLL-DHZHZOJOSA-N
XLogP3.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.32
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-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
CID 86585374
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
CID 59028790
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
CID 132604891

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid?
The IUPAC name of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid (CID 102496493) is 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid?
The canonical SMILES for 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid is CCOC(=O)/C=C/c1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O.
What is the InChIKey of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid?
The InChIKey is QSTSQMPCLAFNLL-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H15FO5S/c1-2-23-16(19)11-8-13-4-3-5-15(17(13)24(20,21)22)12-6-9-14(18)10-7-12/h3-11H,2H2,1H3,(H,20,21,22)/b11-8+.
What are the key properties of 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid?
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid has a molecular weight of 350.37 g/mol, XLogP of 3.32, 5 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]-6-(4-fluorophenyl)benzenesulfonic acid is sourced from PubChem (CID 102496493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).