(9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate

C16H11ClF3NO5S — CID 91089284

IUPAC(9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate
SMILESCOc1cc(OC)c2nc3ccccc3c(Cl)c2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO5S/c1-24-10-7-11(25-2)15(26-27(22,23)16(18,19)20)12-13(17)8-5-3-4-6-9(8)21-14(10)12/h3-7H,1-2H3
InChIKeyBYWJVYCHNGUICZ-UHFFFAOYSA-N
MW421.78 g/mol
LogP4.29
Rot. Bonds4

About (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate

(9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate (PubChem CID 91089284) has the molecular formula C16H11ClF3NO5S and a molecular weight of 421.78 g/mol. Its IUPAC name is (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate
PubChem CID91089284
Molecular FormulaC16H11ClF3NO5S
Molecular Weight421.78 g/mol
Exact Mass421.00
IUPAC Name(9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate
SMILESCOc1cc(OC)c2nc3ccccc3c(Cl)c2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO5S/c1-24-10-7-11(25-2)15(26-27(22,23)16(18,19)20)12-13(17)8-5-3-4-6-9(8)21-14(10)12/h3-7H,1-2H3
InChIKeyBYWJVYCHNGUICZ-UHFFFAOYSA-N
XLogP4.29
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

9-chloro-4-methoxy-1-nitroacridine
CID 18505069
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate
CID 621772
[3-chloro-2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
CID 14522025
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424
1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate
CID 158065185
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
acridin-1-yl trifluoromethanesulfonate
CID 56994596
(2-propanoylquinolin-4-yl) trifluoromethanesulfonate
CID 126648425
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593

Frequently Asked Questions

What is the IUPAC name of (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate?
The IUPAC name of (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate (CID 91089284) is (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate is COc1cc(OC)c2nc3ccccc3c(Cl)c2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate?
The InChIKey is BYWJVYCHNGUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO5S/c1-24-10-7-11(25-2)15(26-27(22,23)16(18,19)20)12-13(17)8-5-3-4-6-9(8)21-14(10)12/h3-7H,1-2H3.
What are the key properties of (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate?
(9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate has a molecular weight of 421.78 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91089284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).