ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate

C21H17FO4S — CID 59028790

IUPACethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc2cc(S(=O)(=O)c3cccc(F)c3)ccc12
InChIInChI=1S/C21H17FO4S/c1-2-26-21(23)12-9-15-5-3-6-16-13-19(10-11-20(15)16)27(24,25)18-8-4-7-17(22)14-18/h3-14H,2H2,1H3/b12-9+
InChIKeyHVFDQZJTXDZEGS-FMIVXFBMSA-N
MW384.43 g/mol
LogP4.39
Rot. Bonds5

About ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate

ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate (PubChem CID 59028790) has the molecular formula C21H17FO4S and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
PubChem CID59028790
Molecular FormulaC21H17FO4S
Molecular Weight384.43 g/mol
Exact Mass384.08
IUPAC Nameethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc2cc(S(=O)(=O)c3cccc(F)c3)ccc12
InChIInChI=1S/C21H17FO4S/c1-2-26-21(23)12-9-15-5-3-6-16-13-19(10-11-20(15)16)27(24,25)18-8-4-7-17(22)14-18/h3-14H,2H2,1H3/b12-9+
InChIKeyHVFDQZJTXDZEGS-FMIVXFBMSA-N
XLogP4.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.39
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 (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
6-(3-fluorophenyl)sulfonyl-1-propylnaphthalene
CID 174586242
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 68782363
ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
CID 82579894
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 169481332
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid
CID 102496493

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate (CID 59028790) is ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate is CCOC(=O)/C=C/c1cccc2cc(S(=O)(=O)c3cccc(F)c3)ccc12.
What is the InChIKey of ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate?
The InChIKey is HVFDQZJTXDZEGS-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H17FO4S/c1-2-26-21(23)12-9-15-5-3-6-16-13-19(10-11-20(15)16)27(24,25)18-8-4-7-17(22)14-18/h3-14H,2H2,1H3/b12-9+.
What are the key properties of ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate?
ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate has a molecular weight of 384.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 59028790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).