[6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate

C15H11ClF3NO6S — CID 131720380

IUPAC[6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate
SMILESCc1c(C(=O)C2CC2)c(=O)[nH]c2c(C(F)(F)F)cc(Cl)c(OS(=O)(=O)O)c12
InChIInChI=1S/C15H11ClF3NO6S/c1-5-9-11(20-14(22)10(5)12(21)6-2-3-6)7(15(17,18)19)4-8(16)13(9)26-27(23,24)25/h4,6H,2-3H2,1H3,(H,20,22)(H,23,24,25)
InChIKeyLNGSRXUBKCWZPZ-UHFFFAOYSA-N
MW425.77 g/mol
LogP3.28
Rot. Bonds4

About [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate

[6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate (PubChem CID 131720380) has the molecular formula C15H11ClF3NO6S and a molecular weight of 425.77 g/mol. Its IUPAC name is [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate
PubChem CID131720380
Molecular FormulaC15H11ClF3NO6S
Molecular Weight425.77 g/mol
Exact Mass424.99
IUPAC Name[6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate
SMILESCc1c(C(=O)C2CC2)c(=O)[nH]c2c(C(F)(F)F)cc(Cl)c(OS(=O)(=O)O)c12
InChIInChI=1S/C15H11ClF3NO6S/c1-5-9-11(20-14(22)10(5)12(21)6-2-3-6)7(15(17,18)19)4-8(16)13(9)26-27(23,24)25/h4,6H,2-3H2,1H3,(H,20,22)(H,23,24,25)
InChIKeyLNGSRXUBKCWZPZ-UHFFFAOYSA-N
XLogP3.28
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.77
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-3-(2-methylpropanoyl)-2-oxo-8-(trifluoromethyl)-1H-quinolin-4-yl] methyl sulfate
CID 19708595
(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone
CID 96709317
3-[2-chloro-6-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989232
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
(3-chloro-2-methylphenyl)-cycloheptylmethanone
CID 107101795
cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 118170789
(6-chloro-2-methyl-1H-indol-3-yl)-piperidin-4-ylmethanone
CID 98034370
[4-chloro-3-(trifluoromethyl)phenyl]-cyclohexylmethanone
CID 94299802
cyclopropyl-(2,4-dichloro-6-methoxyphenyl)methanone
CID 82554125
[2,5-dimethyl-4-(trifluoromethyl)phenyl] hydrogen sulfate;methanethiol
CID 173324954
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate?
The IUPAC name of [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate (CID 131720380) is [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate.
What is the SMILES notation for [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate?
The canonical SMILES for [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate is Cc1c(C(=O)C2CC2)c(=O)[nH]c2c(C(F)(F)F)cc(Cl)c(OS(=O)(=O)O)c12.
What is the InChIKey of [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate?
The InChIKey is LNGSRXUBKCWZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO6S/c1-5-9-11(20-14(22)10(5)12(21)6-2-3-6)7(15(17,18)19)4-8(16)13(9)26-27(23,24)25/h4,6H,2-3H2,1H3,(H,20,22)(H,23,24,25).
What are the key properties of [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate?
[6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate has a molecular weight of 425.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(cyclopropanecarbonyl)-4-methyl-2-oxo-8-(trifluoromethyl)-1H-quinolin-5-yl] hydrogen sulfate is sourced from PubChem (CID 131720380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).