(2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate

C15H15F3O6S — CID 138976298

IUPAC(2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(OC)cc(C)cc2c(OS(=O)(=O)C(F)(F)F)c1OC
InChIInChI=1S/C15H15F3O6S/c1-8-5-10-9(11(6-8)21-2)7-12(22-3)14(23-4)13(10)24-25(19,20)15(16,17)18/h5-7H,1-4H3
InChIKeyNXEMIZKCBLQICO-UHFFFAOYSA-N
MW380.34 g/mol
LogP3.40
Rot. Bonds5

About (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate

(2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 138976298) has the molecular formula C15H15F3O6S and a molecular weight of 380.34 g/mol. Its IUPAC name is (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID138976298
Molecular FormulaC15H15F3O6S
Molecular Weight380.34 g/mol
Exact Mass380.05
IUPAC Name(2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(OC)cc(C)cc2c(OS(=O)(=O)C(F)(F)F)c1OC
InChIInChI=1S/C15H15F3O6S/c1-8-5-10-9(11(6-8)21-2)7-12(22-3)14(23-4)13(10)24-25(19,20)15(16,17)18/h5-7H,1-4H3
InChIKeyNXEMIZKCBLQICO-UHFFFAOYSA-N
XLogP3.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[2-(3,4,5-Trimethoxyphenyl)ethyl]naphthalene
CID 11723647
3,9,10,11-Tetramethoxy-5,7-dihydrodibenzo[c,e]oxepin-4-yl trifluoromethanesulfonate
CID 24959805
2,3,4,6-Tetramethoxyphenanthrene
CID 15744527
2,3,4,8-Tetramethoxyphenanthrene
CID 15744528
2,3,4,6,7-Pentamethoxy-9,10-Dihydrophenanthrene
CID 21629844
plicatol A
CID 44445445
1,2,3-Trimethoxy-naphthalene
CID 6431118
2,3,5,7-Tetramethoxy-9,10-dihydrophenanthrene
CID 26195381
1,2,3-Trimethoxy-7-(3,4,5-trimethoxyphenyl)naphthalene
CID 298141
(Z)-1-naphthalen-2-yl-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-ol
CID 44580363
2-[(2,3,4-Trimethoxyphenyl)methyl]naphthalene
CID 46226529
2-[(3,4,5-Trimethoxyphenyl)methyl]naphthalene
CID 46226530

Frequently Asked Questions

What is the IUPAC name of (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate (CID 138976298) is (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate is COc1cc2c(OC)cc(C)cc2c(OS(=O)(=O)C(F)(F)F)c1OC.
What is the InChIKey of (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is NXEMIZKCBLQICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O6S/c1-8-5-10-9(11(6-8)21-2)7-12(22-3)14(23-4)13(10)24-25(19,20)15(16,17)18/h5-7H,1-4H3.
What are the key properties of (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate?
(2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 380.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 138976298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).