methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate

C27H20ClF3O5S — CID 86694985

IUPACmethyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)c3ccccc3OC(F)(F)F)cc2)c1C
InChIInChI=1S/C27H20ClF3O5S/c1-16-19(14-25(32)35-2)13-18-7-10-20(28)15-22(18)26(16)17-8-11-21(12-9-17)37(33,34)24-6-4-3-5-23(24)36-27(29,30)31/h3-13,15H,14H2,1-2H3
InChIKeyGBMDDWBGYFQHLY-UHFFFAOYSA-N
MW548.97 g/mol
LogP6.92
Rot. Bonds6

About methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate

methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate (PubChem CID 86694985) has the molecular formula C27H20ClF3O5S and a molecular weight of 548.97 g/mol. Its IUPAC name is methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate
PubChem CID86694985
Molecular FormulaC27H20ClF3O5S
Molecular Weight548.97 g/mol
Exact Mass548.07
IUPAC Namemethyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)c3ccccc3OC(F)(F)F)cc2)c1C
InChIInChI=1S/C27H20ClF3O5S/c1-16-19(14-25(32)35-2)13-18-7-10-20(28)15-22(18)26(16)17-8-11-21(12-9-17)37(33,34)24-6-4-3-5-23(24)36-27(29,30)31/h3-13,15H,14H2,1-2H3
InChIKeyGBMDDWBGYFQHLY-UHFFFAOYSA-N
XLogP6.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.97
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate (CID 86694985) is methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc(S(=O)(=O)c3ccccc3OC(F)(F)F)cc2)c1C.
What is the InChIKey of methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate?
The InChIKey is GBMDDWBGYFQHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3O5S/c1-16-19(14-25(32)35-2)13-18-7-10-20(28)15-22(18)26(16)17-8-11-21(12-9-17)37(33,34)24-6-4-3-5-23(24)36-27(29,30)31/h3-13,15H,14H2,1-2H3.
What are the key properties of methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate?
methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate has a molecular weight of 548.97 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 86694985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).