(5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate

C19H17Cl2NO3S — CID 21210320

IUPAC(5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12
InChIInChI=1S/C19H17Cl2NO3S/c1-11(2)13-7-6-12(3)17(9-13)26(23,24)25-19-16(21)10-15(20)14-5-4-8-22-18(14)19/h4-11H,1-3H3
InChIKeyOQNGHMUQFRVISK-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.74
Rot. Bonds4

About (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate

(5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate (PubChem CID 21210320) has the molecular formula C19H17Cl2NO3S and a molecular weight of 410.32 g/mol. Its IUPAC name is (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate
PubChem CID21210320
Molecular FormulaC19H17Cl2NO3S
Molecular Weight410.32 g/mol
Exact Mass409.03
IUPAC Name(5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12
InChIInChI=1S/C19H17Cl2NO3S/c1-11(2)13-7-6-12(3)17(9-13)26(23,24)25-19-16(21)10-15(20)14-5-4-8-22-18(14)19/h4-11H,1-3H3
InChIKeyOQNGHMUQFRVISK-UHFFFAOYSA-N
XLogP5.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate with MolForge

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Related Compounds

(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate
CID 21210191
(5,7-dichloroquinolin-8-yl) benzenesulfonate
CID 2279090
(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
CID 146095902
(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 91669670
8-[(2S)-butan-2-yl]oxy-5,7-dichloroquinoline
CID 100613714
(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate
CID 21240819
(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
CID 52565310
(3-methoxyphenyl) 8-methylquinoline-5-sulfonate
CID 46556074
methyl 8-chloro-5-ethylsulfonylquinoline-6-carboxylate
CID 135262486
8-hydroxy-6-methylquinoline-5-sulfonic acid
CID 21435774
(5-chloroquinolin-8-yl) methanesulfonate
CID 86302357
7-bromo-5-chloro-8-methoxyquinoline
CID 58763008

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate?
The IUPAC name of (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate (CID 21210320) is (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate.
What is the SMILES notation for (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate?
The canonical SMILES for (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate is Cc1ccc(C(C)C)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12.
What is the InChIKey of (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate?
The InChIKey is OQNGHMUQFRVISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3S/c1-11(2)13-7-6-12(3)17(9-13)26(23,24)25-19-16(21)10-15(20)14-5-4-8-22-18(14)19/h4-11H,1-3H3.
What are the key properties of (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate?
(5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate has a molecular weight of 410.32 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 21210320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).