ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C20H19ClF2O4S — CID 58950689

IUPACethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClF2O4S/c1-2-27-18(24)11-12-3-8-15-16(22)9-10-17(23)19(15)20(12)28(25,26)14-6-4-13(21)5-7-14/h4-7,9-10,12,20H,2-3,8,11H2,1H3
InChIKeyPORJLOALWYULBQ-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.65
Rot. Bonds5

About ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 58950689) has the molecular formula C20H19ClF2O4S and a molecular weight of 428.88 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID58950689
Molecular FormulaC20H19ClF2O4S
Molecular Weight428.88 g/mol
Exact Mass428.07
IUPAC Nameethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClF2O4S/c1-2-27-18(24)11-12-3-8-15-16(22)9-10-17(23)19(15)20(12)28(25,26)14-6-4-13(21)5-7-14/h4-7,9-10,12,20H,2-3,8,11H2,1H3
InChIKeyPORJLOALWYULBQ-UHFFFAOYSA-N
XLogP4.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.65
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-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 58950689) is ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCOC(=O)CC1CCc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is PORJLOALWYULBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2O4S/c1-2-27-18(24)11-12-3-8-15-16(22)9-10-17(23)19(15)20(12)28(25,26)14-6-4-13(21)5-7-14/h4-7,9-10,12,20H,2-3,8,11H2,1H3.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[1-(4-chlorophenyl)sulfonyl-5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 428.88 g/mol, XLogP of 4.65, 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-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 58950689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).