methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate

C21H19FO4S — CID 134839701

IUPACmethyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(F)cc2c(Cc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C21H19FO4S/c1-13-18(10-14-4-8-17(9-5-14)27(3,24)25)20-12-16(22)7-6-15(20)11-19(13)21(23)26-2/h4-9,11-12H,10H2,1-3H3
InChIKeyVXMCPNUNLXKUJL-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.07
Rot. Bonds4

About methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate

methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate (PubChem CID 134839701) has the molecular formula C21H19FO4S and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate
PubChem CID134839701
Molecular FormulaC21H19FO4S
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Namemethyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(F)cc2c(Cc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C21H19FO4S/c1-13-18(10-14-4-8-17(9-5-14)27(3,24)25)20-12-16(22)7-6-15(20)11-19(13)21(23)26-2/h4-9,11-12H,10H2,1-3H3
InChIKeyVXMCPNUNLXKUJL-UHFFFAOYSA-N
XLogP4.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate (CID 134839701) is methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate is COC(=O)c1cc2ccc(F)cc2c(Cc2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate?
The InChIKey is VXMCPNUNLXKUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S/c1-13-18(10-14-4-8-17(9-5-14)27(3,24)25)20-12-16(22)7-6-15(20)11-19(13)21(23)26-2/h4-9,11-12H,10H2,1-3H3.
What are the key properties of methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate?
methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 134839701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).