[6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate

C15H13ClF3NO6S — CID 19708595

IUPAC[6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate
SMILESCOS(=O)(=O)Oc1c(C(=O)C(C)C)c(=O)[nH]c2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C15H13ClF3NO6S/c1-6(2)12(21)10-13(26-27(23,24)25-3)8-4-7(16)5-9(15(17,18)19)11(8)20-14(10)22/h4-6H,1-3H3,(H,20,22)
InChIKeyOCLQOOXLKQKOQG-UHFFFAOYSA-N
MW427.78 g/mol
LogP3.31
Rot. Bonds5

About [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate

[6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate (PubChem CID 19708595) has the molecular formula C15H13ClF3NO6S and a molecular weight of 427.78 g/mol. Its IUPAC name is [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate.

Molecular Properties

Compound Name[6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate
PubChem CID19708595
Molecular FormulaC15H13ClF3NO6S
Molecular Weight427.78 g/mol
Exact Mass427.01
IUPAC Name[6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate
SMILESCOS(=O)(=O)Oc1c(C(=O)C(C)C)c(=O)[nH]c2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C15H13ClF3NO6S/c1-6(2)12(21)10-13(26-27(23,24)25-3)8-4-7(16)5-9(15(17,18)19)11(8)20-14(10)22/h4-6H,1-3H3,(H,20,22)
InChIKeyOCLQOOXLKQKOQG-UHFFFAOYSA-N
XLogP3.31
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-acetyl-2-oxo-8-propan-2-yl-1H-quinolin-4-yl) methyl sulfate
CID 19926894
[6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate
CID 131720380
4,8-dimethoxy-3-(2-methylpropanoyl)-1H-quinolin-2-one
CID 19926889
6-(2-methylpropanoyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 141153042
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxypropan-1-one
CID 134400354
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117454100
1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one
CID 43331750
2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619683
5-chloro-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 125457754
3-(4-aminophenyl)-4-(5-chloro-2-hydroxyphenyl)-8-(trifluoromethyl)-1H-quinolin-2-one
CID 69335904
4-(4-fluorophenyl)-3-(2-methylpropanoyl)-1H-quinolin-2-one
CID 166442469

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate?
The IUPAC name of [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate (CID 19708595) is [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate.
What is the SMILES notation for [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate?
The canonical SMILES for [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate is COS(=O)(=O)Oc1c(C(=O)C(C)C)c(=O)[nH]c2c(C(F)(F)F)cc(Cl)cc12.
What is the InChIKey of [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate?
The InChIKey is OCLQOOXLKQKOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO6S/c1-6(2)12(21)10-13(26-27(23,24)25-3)8-4-7(16)5-9(15(17,18)19)11(8)20-14(10)22/h4-6H,1-3H3,(H,20,22).
What are the key properties of [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate?
[6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate has a molecular weight of 427.78 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate is sourced from PubChem (CID 19708595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).