[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate

C10H8ClF3O4S — CID 89027463

IUPAC[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H8ClF3O4S/c1-6(15)4-7-2-3-9(8(11)5-7)18-19(16,17)10(12,13)14/h2-3,5H,4H2,1H3
InChIKeyJHXUHGXAMVJUCY-UHFFFAOYSA-N
MW316.68 g/mol
LogP2.70
Rot. Bonds4

About [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate

[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate (PubChem CID 89027463) has the molecular formula C10H8ClF3O4S and a molecular weight of 316.68 g/mol. Its IUPAC name is [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
PubChem CID89027463
Molecular FormulaC10H8ClF3O4S
Molecular Weight316.68 g/mol
Exact Mass315.98
IUPAC Name[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H8ClF3O4S/c1-6(15)4-7-2-3-9(8(11)5-7)18-19(16,17)10(12,13)14/h2-3,5H,4H2,1H3
InChIKeyJHXUHGXAMVJUCY-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.68
LogP ≤ 52.70
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

prop-1-en-2-yl 2-[4-[3-chloro-4-(trifluoromethylsulfonyloxy)phenyl]phenyl]acetate
CID 87858014
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate
CID 101053325
1-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 118830154
(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 59671858
2-methoxy-5-(2-oxopropyl)benzenesulfonyl chloride
CID 13106258
1-[3-chloro-4-[(2-chloro-4-pyridinyl)oxy]phenyl]propan-2-one
CID 118200456
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate
CID 59377149
[2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one
CID 161122737

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate (CID 89027463) is [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate is CC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate?
The InChIKey is JHXUHGXAMVJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O4S/c1-6(15)4-7-2-3-9(8(11)5-7)18-19(16,17)10(12,13)14/h2-3,5H,4H2,1H3.
What are the key properties of [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate?
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate has a molecular weight of 316.68 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89027463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).