ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate

C20H20ClFO4S — CID 24876651

IUPACethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate
SMILESCCOC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCCc2ccc(F)cc21
InChIInChI=1S/C20H20ClFO4S/c1-2-26-19(23)13-20(27(24,25)17-9-6-15(21)7-10-17)11-3-4-14-5-8-16(22)12-18(14)20/h5-10,12H,2-4,11,13H2,1H3
InChIKeyOCLLDAJXYQTZRY-UHFFFAOYSA-N
MW410.89 g/mol
LogP4.44
Rot. Bonds5

About ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate

ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate (PubChem CID 24876651) has the molecular formula C20H20ClFO4S and a molecular weight of 410.89 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate
PubChem CID24876651
Molecular FormulaC20H20ClFO4S
Molecular Weight410.89 g/mol
Exact Mass410.08
IUPAC Nameethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate
SMILESCCOC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCCc2ccc(F)cc21
InChIInChI=1S/C20H20ClFO4S/c1-2-26-19(23)13-20(27(24,25)17-9-6-15(21)7-10-17)11-3-4-14-5-8-16(22)12-18(14)20/h5-10,12H,2-4,11,13H2,1H3
InChIKeyOCLLDAJXYQTZRY-UHFFFAOYSA-N
XLogP4.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate (CID 24876651) is ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate is CCOC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCCc2ccc(F)cc21.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The InChIKey is OCLLDAJXYQTZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFO4S/c1-2-26-19(23)13-20(27(24,25)17-9-6-15(21)7-10-17)11-3-4-14-5-8-16(22)12-18(14)20/h5-10,12H,2-4,11,13H2,1H3.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate?
ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate has a molecular weight of 410.89 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl]acetate is sourced from PubChem (CID 24876651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).