(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate

C14H6Cl2F3NO3S — CID 621772

IUPAC(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2cccc(Cl)c2nc2c(Cl)cccc12)C(F)(F)F
InChIInChI=1S/C14H6Cl2F3NO3S/c15-9-5-1-3-7-11(9)20-12-8(4-2-6-10(12)16)13(7)23-24(21,22)14(17,18)19/h1-6H
InChIKeyPQCMBHKWQDHLOU-UHFFFAOYSA-N
MW396.17 g/mol
LogP4.92
Rot. Bonds2

About (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate

(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate (PubChem CID 621772) has the molecular formula C14H6Cl2F3NO3S and a molecular weight of 396.17 g/mol. Its IUPAC name is (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate
PubChem CID621772
Molecular FormulaC14H6Cl2F3NO3S
Molecular Weight396.17 g/mol
Exact Mass394.94
IUPAC Name(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2cccc(Cl)c2nc2c(Cl)cccc12)C(F)(F)F
InChIInChI=1S/C14H6Cl2F3NO3S/c15-9-5-1-3-7-11(9)20-12-8(4-2-6-10(12)16)13(7)23-24(21,22)14(17,18)19/h1-6H
InChIKeyPQCMBHKWQDHLOU-UHFFFAOYSA-N
XLogP4.92
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.17
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
2-carbamoyl-8-chloroquinoline-4-carboxylic acid
CID 118172273
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
[4-chloro-3-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] trifluoromethanesulfonate
CID 87609515
(9-chloro-2,4-dimethoxyacridin-1-yl) trifluoromethanesulfonate
CID 91089284
[5-chloro-4-(dimethylcarbamoyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 89350907
(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
CID 168756713
dimethyl 8-chloroquinoline-2,4-dicarboxylate
CID 118171241
[3-(6-chloro-2-pyridinyl)-2,4,6-trimethylphenyl] trifluoromethanesulfonate
CID 175749835
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424

Frequently Asked Questions

What is the IUPAC name of (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate?
The IUPAC name of (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate (CID 621772) is (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate is O=S(=O)(Oc1c2cccc(Cl)c2nc2c(Cl)cccc12)C(F)(F)F.
What is the InChIKey of (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate?
The InChIKey is PQCMBHKWQDHLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3NO3S/c15-9-5-1-3-7-11(9)20-12-8(4-2-6-10(12)16)13(7)23-24(21,22)14(17,18)19/h1-6H.
What are the key properties of (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate?
(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate has a molecular weight of 396.17 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloroacridin-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 621772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).