(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate

C10H8ClF3O4S — CID 59671858

IUPAC(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
SMILESCC(=O)c1cc(Cl)c(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8ClF3O4S/c1-5-3-9(7(6(2)15)4-8(5)11)18-19(16,17)10(12,13)14/h3-4H,1-2H3
InChIKeyFWWBDECEEYZDMG-UHFFFAOYSA-N
MW316.68 g/mol
LogP3.08
Rot. Bonds3

About (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate

(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate (PubChem CID 59671858) has the molecular formula C10H8ClF3O4S and a molecular weight of 316.68 g/mol. Its IUPAC name is (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
PubChem CID59671858
Molecular FormulaC10H8ClF3O4S
Molecular Weight316.68 g/mol
Exact Mass315.98
IUPAC Name(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
SMILESCC(=O)c1cc(Cl)c(C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8ClF3O4S/c1-5-3-9(7(6(2)15)4-8(5)11)18-19(16,17)10(12,13)14/h3-4H,1-2H3
InChIKeyFWWBDECEEYZDMG-UHFFFAOYSA-N
XLogP3.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.68
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
CID 171009846
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
[5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate
CID 160794238
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757
1-[4-chloro-2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 171006406
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
CID 89027463
(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 172684877
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate (CID 59671858) is (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate is CC(=O)c1cc(Cl)c(C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate?
The InChIKey is FWWBDECEEYZDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O4S/c1-5-3-9(7(6(2)15)4-8(5)11)18-19(16,17)10(12,13)14/h3-4H,1-2H3.
What are the key properties of (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate?
(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate has a molecular weight of 316.68 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 59671858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).