(10-chloroanthracen-9-yl) trifluoromethanesulfonate

C15H8ClF3O3S — CID 118536165

IUPAC(10-chloroanthracen-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2ccccc2c(Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H8ClF3O3S/c16-13-9-5-1-3-7-11(9)14(12-8-4-2-6-10(12)13)22-23(20,21)15(17,18)19/h1-8H
InChIKeyIAQWQXDCPCJTNN-UHFFFAOYSA-N
MW360.74 g/mol
LogP4.87
Rot. Bonds2

About (10-chloroanthracen-9-yl) trifluoromethanesulfonate

(10-chloroanthracen-9-yl) trifluoromethanesulfonate (PubChem CID 118536165) has the molecular formula C15H8ClF3O3S and a molecular weight of 360.74 g/mol. Its IUPAC name is (10-chloroanthracen-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(10-chloroanthracen-9-yl) trifluoromethanesulfonate
PubChem CID118536165
Molecular FormulaC15H8ClF3O3S
Molecular Weight360.74 g/mol
Exact Mass359.98
IUPAC Name(10-chloroanthracen-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2ccccc2c(Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H8ClF3O3S/c16-13-9-5-1-3-7-11(9)14(12-8-4-2-6-10(12)13)22-23(20,21)15(17,18)19/h1-8H
InChIKeyIAQWQXDCPCJTNN-UHFFFAOYSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.74
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (10-chloroanthracen-9-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10-chloroanthracen-9-yl) trifluoromethanesulfonate?
The IUPAC name of (10-chloroanthracen-9-yl) trifluoromethanesulfonate (CID 118536165) is (10-chloroanthracen-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (10-chloroanthracen-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (10-chloroanthracen-9-yl) trifluoromethanesulfonate is O=S(=O)(Oc1c2ccccc2c(Cl)c2ccccc12)C(F)(F)F.
What is the InChIKey of (10-chloroanthracen-9-yl) trifluoromethanesulfonate?
The InChIKey is IAQWQXDCPCJTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3O3S/c16-13-9-5-1-3-7-11(9)14(12-8-4-2-6-10(12)13)22-23(20,21)15(17,18)19/h1-8H.
What are the key properties of (10-chloroanthracen-9-yl) trifluoromethanesulfonate?
(10-chloroanthracen-9-yl) trifluoromethanesulfonate has a molecular weight of 360.74 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-chloroanthracen-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118536165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).