methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate

C9H6ClF3O4S — CID 140995267

IUPACmethyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6ClF3O4S/c1-17-8(14)6-4-5(10)2-3-7(6)18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyTULKKGIQJKZBIG-UHFFFAOYSA-N
MW302.66 g/mol
LogP2.42
Rot. Bonds2

About methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate

methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate (PubChem CID 140995267) has the molecular formula C9H6ClF3O4S and a molecular weight of 302.66 g/mol. Its IUPAC name is methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate
PubChem CID140995267
Molecular FormulaC9H6ClF3O4S
Molecular Weight302.66 g/mol
Exact Mass301.96
IUPAC Namemethyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6ClF3O4S/c1-17-8(14)6-4-5(10)2-3-7(6)18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyTULKKGIQJKZBIG-UHFFFAOYSA-N
XLogP2.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate 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 methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate?
The IUPAC name of methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate (CID 140995267) is methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate?
The canonical SMILES for methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate is COC(=O)c1cc(Cl)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate?
The InChIKey is TULKKGIQJKZBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O4S/c1-17-8(14)6-4-5(10)2-3-7(6)18(15,16)9(11,12)13/h2-4H,1H3.
What are the key properties of methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate?
methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate has a molecular weight of 302.66 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(trifluoromethylsulfonyl)benzoate is sourced from PubChem (CID 140995267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).