(2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate

C9H6ClF3O4S — CID 134189680

IUPAC(2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(Cl)c(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C9H6ClF3O4S/c1-5-2-6(4-14)8(7(10)3-5)17-18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyYRJKPOCIDYRMKV-UHFFFAOYSA-N
MW302.66 g/mol
LogP2.69
Rot. Bonds3

About (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate

(2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate (PubChem CID 134189680) has the molecular formula C9H6ClF3O4S and a molecular weight of 302.66 g/mol. Its IUPAC name is (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate
PubChem CID134189680
Molecular FormulaC9H6ClF3O4S
Molecular Weight302.66 g/mol
Exact Mass301.96
IUPAC Name(2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(Cl)c(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C9H6ClF3O4S/c1-5-2-6(4-14)8(7(10)3-5)17-18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyYRJKPOCIDYRMKV-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chloro-6-formyl-4-methylphenyl) 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 (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate (CID 134189680) is (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate is Cc1cc(Cl)c(OS(=O)(=O)C(F)(F)F)c(C=O)c1.
What is the InChIKey of (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate?
The InChIKey is YRJKPOCIDYRMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O4S/c1-5-2-6(4-14)8(7(10)3-5)17-18(15,16)9(11,12)13/h2-4H,1H3.
What are the key properties of (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate?
(2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate has a molecular weight of 302.66 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-formyl-4-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 134189680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).