methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate

C22H21FO4S — CID 59350832

IUPACmethyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C22H21FO4S/c1-14-17(12-22(24)27-2)11-16-6-7-18(23)13-21(16)20(14)10-15-4-8-19(9-5-15)28(3,25)26/h4-9,11,13H,10,12H2,1-3H3
InChIKeyHGRLSPLXTDIEOI-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate

methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate (PubChem CID 59350832) has the molecular formula C22H21FO4S and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate
PubChem CID59350832
Molecular FormulaC22H21FO4S
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C22H21FO4S/c1-14-17(12-22(24)27-2)11-16-6-7-18(23)13-21(16)20(14)10-15-4-8-19(9-5-15)28(3,25)26/h4-9,11,13H,10,12H2,1-3H3
InChIKeyHGRLSPLXTDIEOI-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate (CID 59350832) is methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate?
The InChIKey is HGRLSPLXTDIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO4S/c1-14-17(12-22(24)27-2)11-16-6-7-18(23)13-21(16)20(14)10-15-4-8-19(9-5-15)28(3,25)26/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate has a molecular weight of 400.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 59350832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).