(2-chloro-5-methylphenyl) trifluoromethanesulfonate

C8H6ClF3O3S — CID 130054801

IUPAC(2-chloro-5-methylphenyl) trifluoromethanesulfonate
SMILESCc1ccc(Cl)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H6ClF3O3S/c1-5-2-3-6(9)7(4-5)15-16(13,14)8(10,11)12/h2-4H,1H3
InChIKeyOEQGOIJYEQCOQR-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.88
Rot. Bonds2

About (2-chloro-5-methylphenyl) trifluoromethanesulfonate

(2-chloro-5-methylphenyl) trifluoromethanesulfonate (PubChem CID 130054801) has the molecular formula C8H6ClF3O3S and a molecular weight of 274.65 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) trifluoromethanesulfonate
PubChem CID130054801
Molecular FormulaC8H6ClF3O3S
Molecular Weight274.65 g/mol
Exact Mass273.97
IUPAC Name(2-chloro-5-methylphenyl) trifluoromethanesulfonate
SMILESCc1ccc(Cl)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H6ClF3O3S/c1-5-2-3-6(9)7(4-5)15-16(13,14)8(10,11)12/h2-4H,1H3
InChIKeyOEQGOIJYEQCOQR-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate
CID 91697466
(6-chloro-2-benzofuran-5-yl) trifluoromethanesulfonate
CID 135240798
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
CID 89027463
(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 59671858
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
(2-chloro-5-methylphenyl) hydrogen sulfite
CID 174462523
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
CID 118310853
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-5-methylphenyl) trifluoromethanesulfonate (CID 130054801) is (2-chloro-5-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-5-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-5-methylphenyl) trifluoromethanesulfonate is Cc1ccc(Cl)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) trifluoromethanesulfonate?
The InChIKey is OEQGOIJYEQCOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O3S/c1-5-2-3-6(9)7(4-5)15-16(13,14)8(10,11)12/h2-4H,1H3.
What are the key properties of (2-chloro-5-methylphenyl) trifluoromethanesulfonate?
(2-chloro-5-methylphenyl) trifluoromethanesulfonate has a molecular weight of 274.65 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 130054801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).