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

C21H17FO4S — CID 68510882

IUPACethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc2cc(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
InChIKeyHVFDQZJTXDZEGS-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.39
Rot. Bonds5

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

ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate (PubChem CID 68510882) has the molecular formula C21H17FO4S and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
PubChem CID68510882
Molecular FormulaC21H17FO4S
Molecular Weight384.43 g/mol
Exact Mass384.08
IUPAC Nameethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc2cc(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
InChIKeyHVFDQZJTXDZEGS-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate (CID 68510882) is ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate is CCOC(=O)C=Cc1cccc2cc(S(=O)(=O)c3cccc(F)c3)ccc12.
What is the InChIKey of ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate?
The InChIKey is HVFDQZJTXDZEGS-UHFFFAOYSA-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.
What are the key properties of ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate?
ethyl 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 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 68510882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).