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

C27H20F4O5S — CID 86694961

IUPACmethyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1C
InChIInChI=1S/C27H20F4O5S/c1-16-19(14-25(32)35-2)13-18-3-6-20(28)15-24(18)26(16)17-4-9-22(10-5-17)37(33,34)23-11-7-21(8-12-23)36-27(29,30)31/h3-13,15H,14H2,1-2H3
InChIKeyZWFQGMIDEGMBSQ-UHFFFAOYSA-N
MW532.51 g/mol
LogP6.40
Rot. Bonds6

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

methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate (PubChem CID 86694961) has the molecular formula C27H20F4O5S and a molecular weight of 532.51 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate
PubChem CID86694961
Molecular FormulaC27H20F4O5S
Molecular Weight532.51 g/mol
Exact Mass532.10
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1C
InChIInChI=1S/C27H20F4O5S/c1-16-19(14-25(32)35-2)13-18-3-6-20(28)15-24(18)26(16)17-4-9-22(10-5-17)37(33,34)23-11-7-21(8-12-23)36-27(29,30)31/h3-13,15H,14H2,1-2H3
InChIKeyZWFQGMIDEGMBSQ-UHFFFAOYSA-N
XLogP6.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate (CID 86694961) is methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate?
The InChIKey is ZWFQGMIDEGMBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4O5S/c1-16-19(14-25(32)35-2)13-18-3-6-20(28)15-24(18)26(16)17-4-9-22(10-5-17)37(33,34)23-11-7-21(8-12-23)36-27(29,30)31/h3-13,15H,14H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate has a molecular weight of 532.51 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 86694961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).