methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C14H11F3O5S — CID 121442605

IUPACmethyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C)ccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H11F3O5S/c1-8-3-4-9-7-12(22-23(19,20)14(15,16)17)11(13(18)21-2)6-10(9)5-8/h3-7H,1-2H3
InChIKeyNPISJDGPNXQTCX-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.16
Rot. Bonds3

About methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 121442605) has the molecular formula C14H11F3O5S and a molecular weight of 348.30 g/mol. Its IUPAC name is methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID121442605
Molecular FormulaC14H11F3O5S
Molecular Weight348.30 g/mol
Exact Mass348.03
IUPAC Namemethyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C)ccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H11F3O5S/c1-8-3-4-9-7-12(22-23(19,20)14(15,16)17)11(13(18)21-2)6-10(9)5-8/h3-7H,1-2H3
InChIKeyNPISJDGPNXQTCX-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545465
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092
methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate
CID 161283144
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate
CID 158081401
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
CID 175579683
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 121442605) is methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is COC(=O)c1cc2cc(C)ccc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is NPISJDGPNXQTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5S/c1-8-3-4-9-7-12(22-23(19,20)14(15,16)17)11(13(18)21-2)6-10(9)5-8/h3-7H,1-2H3.
What are the key properties of methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 348.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 121442605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).