(1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate

C17H13F3O5S — CID 15419856

IUPAC(1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate
SMILESCOc1cccc2cc3cccc(OC)c3c(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C17H13F3O5S/c1-23-12-7-3-5-10-9-11-6-4-8-13(24-2)15(11)16(14(10)12)25-26(21,22)17(18,19)20/h3-9H,1-2H3
InChIKeyKNRFRTPUWBZMQK-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.24
Rot. Bonds4

About (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate

(1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate (PubChem CID 15419856) has the molecular formula C17H13F3O5S and a molecular weight of 386.35 g/mol. Its IUPAC name is (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate
PubChem CID15419856
Molecular FormulaC17H13F3O5S
Molecular Weight386.35 g/mol
Exact Mass386.04
IUPAC Name(1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate
SMILESCOc1cccc2cc3cccc(OC)c3c(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C17H13F3O5S/c1-23-12-7-3-5-10-9-11-6-4-8-13(24-2)15(11)16(14(10)12)25-26(21,22)17(18,19)20/h3-9H,1-2H3
InChIKeyKNRFRTPUWBZMQK-UHFFFAOYSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

6-(4-Hydroxy-2-methoxy-phenyl)-naphthalen-2-ol
CID 10125342
2-(3,5-Dimethoxystyryl)naphthalene
CID 44563763
4,7-Dimethoxyphenanthren-2-ol
CID 11557896
Loddigesiinol A
CID 46211446
2,4,7-Trimethoxyphenanthrene
CID 15693458
2,6-Dimethoxyphenanthren-4-ol
CID 71438453
2-Methoxy-6-(4-trifluoromethylphenyl)naphthalene
CID 627413
2,5-Dihydroxy-4,9-dimethoxyphenanthrene
CID 85708330
2-(1-Naphthyl)resorcinol bis(trifluoromethanesulfonate)
CID 11113847
5,7-Dimethoxyphenanthren-2-ol
CID 71441984
Anthracene, 1,4,9,10-tetramethoxy-
CID 823104
2-Methoxy-6-(3-(trifluoromethyl)phenyl)naphthalene
CID 10614288

Frequently Asked Questions

What is the IUPAC name of (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate?
The IUPAC name of (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate (CID 15419856) is (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate is COc1cccc2cc3cccc(OC)c3c(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate?
The InChIKey is KNRFRTPUWBZMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O5S/c1-23-12-7-3-5-10-9-11-6-4-8-13(24-2)15(11)16(14(10)12)25-26(21,22)17(18,19)20/h3-9H,1-2H3.
What are the key properties of (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate?
(1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate has a molecular weight of 386.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8-dimethoxyanthracen-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15419856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).