2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid

C13H13F3O4S — CID 175579683

IUPAC2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
SMILESCOc1ccc2ccc(C)cc2c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H12O.CHF3O3S/c1-9-3-4-10-5-6-12(13-2)8-11(10)7-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)
InChIKeyXISUUYLXQOLUJJ-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.55
Rot. Bonds1

About 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid

2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid (PubChem CID 175579683) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
PubChem CID175579683
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
SMILESCOc1ccc2ccc(C)cc2c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H12O.CHF3O3S/c1-9-3-4-10-5-6-12(13-2)8-11(10)7-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7)
InChIKeyXISUUYLXQOLUJJ-UHFFFAOYSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-methylnaphthalene;2-methylnaphthalene
CID 161453855
2-methoxy-6-[6-[6-(6-methylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]naphthalene
CID 58556071
(7-methylnaphthalen-2-yl) hypofluorite
CID 145418939
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
(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
2-hydroperoxy-7-methoxynaphthalene
CID 142950271
7-methoxynaphthalene-2-sulfonyl chloride
CID 10515266
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanesulfonyl chloride
CID 114827454
2-(4-methoxyphenyl)-6-methylnaphthalene
CID 15099897
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid?
The IUPAC name of 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid (CID 175579683) is 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid?
The canonical SMILES for 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid is COc1ccc2ccc(C)cc2c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid?
The InChIKey is XISUUYLXQOLUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O.CHF3O3S/c1-9-3-4-10-5-6-12(13-2)8-11(10)7-9;2-1(3,4)8(5,6)7/h3-8H,1-2H3;(H,5,6,7).
What are the key properties of 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid?
2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid has a molecular weight of 322.30 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid is sourced from PubChem (CID 175579683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).