methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate

C20H15F3O5S — CID 19027153

IUPACmethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1
InChIInChI=1S/C20H15F3O5S/c1-27-19(24)15-9-14-10-16(28-12-13-5-3-2-4-6-13)7-8-17(14)18(11-15)29(25,26)20(21,22)23/h2-11H,12H2,1H3
InChIKeyWIBAUDVWJRRWPT-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.50
Rot. Bonds5

About methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate

methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate (PubChem CID 19027153) has the molecular formula C20H15F3O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
PubChem CID19027153
Molecular FormulaC20H15F3O5S
Molecular Weight424.40 g/mol
Exact Mass424.06
IUPAC Namemethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1
InChIInChI=1S/C20H15F3O5S/c1-27-19(24)15-9-14-10-16(28-12-13-5-3-2-4-6-13)7-8-17(14)18(11-15)29(25,26)20(21,22)23/h2-11H,12H2,1H3
InChIKeyWIBAUDVWJRRWPT-UHFFFAOYSA-N
XLogP4.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate (CID 19027153) is methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(OCc3ccccc3)cc2c1.
What is the InChIKey of methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate?
The InChIKey is WIBAUDVWJRRWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O5S/c1-27-19(24)15-9-14-10-16(28-12-13-5-3-2-4-6-13)7-8-17(14)18(11-15)29(25,26)20(21,22)23/h2-11H,12H2,1H3.
What are the key properties of methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate?
methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate has a molecular weight of 424.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate is sourced from PubChem (CID 19027153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).