ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate

C21H21ClF2O4S — CID 24875524

IUPACethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate
SMILESCCOC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCC(C)c2c(F)ccc(F)c21
InChIInChI=1S/C21H21ClF2O4S/c1-3-28-18(25)12-21(29(26,27)15-6-4-14(22)5-7-15)11-10-13(2)19-16(23)8-9-17(24)20(19)21/h4-9,13H,3,10-12H2,1-2H3
InChIKeyMYEAWVJQRXYHLF-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.14
Rot. Bonds5

About ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate

ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate (PubChem CID 24875524) has the molecular formula C21H21ClF2O4S and a molecular weight of 442.91 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate
PubChem CID24875524
Molecular FormulaC21H21ClF2O4S
Molecular Weight442.91 g/mol
Exact Mass442.08
IUPAC Nameethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate
SMILESCCOC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCC(C)c2c(F)ccc(F)c21
InChIInChI=1S/C21H21ClF2O4S/c1-3-28-18(25)12-21(29(26,27)15-6-4-14(22)5-7-15)11-10-13(2)19-16(23)8-9-17(24)20(19)21/h4-9,13H,3,10-12H2,1-2H3
InChIKeyMYEAWVJQRXYHLF-UHFFFAOYSA-N
XLogP5.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.14
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-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate (CID 24875524) is ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate is CCOC(=O)CC1(S(=O)(=O)c2ccc(Cl)cc2)CCC(C)c2c(F)ccc(F)c21.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The InChIKey is MYEAWVJQRXYHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2O4S/c1-3-28-18(25)12-21(29(26,27)15-6-4-14(22)5-7-15)11-10-13(2)19-16(23)8-9-17(24)20(19)21/h4-9,13H,3,10-12H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate?
ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate has a molecular weight of 442.91 g/mol, XLogP of 5.14, 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-5,8-difluoro-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetate is sourced from PubChem (CID 24875524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).