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

C14H11F3O5S — CID 19027140

IUPACmethyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(OC)cc2c1
InChIInChI=1S/C14H11F3O5S/c1-21-10-3-4-11-8(6-10)5-9(13(18)22-2)7-12(11)23(19,20)14(15,16)17/h3-7H,1-2H3
InChIKeyQKLSTIOMHBYIHZ-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.93
Rot. Bonds3

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

methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate (PubChem CID 19027140) has the molecular formula C14H11F3O5S and a molecular weight of 348.30 g/mol. Its IUPAC name is methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
PubChem CID19027140
Molecular FormulaC14H11F3O5S
Molecular Weight348.30 g/mol
Exact Mass348.03
IUPAC Namemethyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(OC)cc2c1
InChIInChI=1S/C14H11F3O5S/c1-21-10-3-4-11-8(6-10)5-9(13(18)22-2)7-12(11)23(19,20)14(15,16)17/h3-7H,1-2H3
InChIKeyQKLSTIOMHBYIHZ-UHFFFAOYSA-N
XLogP2.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate (CID 19027140) is methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)C(F)(F)F)c2ccc(OC)cc2c1.
What is the InChIKey of methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate?
The InChIKey is QKLSTIOMHBYIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5S/c1-21-10-3-4-11-8(6-10)5-9(13(18)22-2)7-12(11)23(19,20)14(15,16)17/h3-7H,1-2H3.
What are the key properties of methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate?
methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate has a molecular weight of 348.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate is sourced from PubChem (CID 19027140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).