(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate

C16H10Br2ClNO3S — CID 21240819

IUPAC(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)ccc1Cl
InChIInChI=1S/C16H10Br2ClNO3S/c1-9-7-10(4-5-14(9)19)24(21,22)23-16-13(18)8-12(17)11-3-2-6-20-15(11)16/h2-8H,1H3
InChIKeyHMVQAMXCOWACKC-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.49
Rot. Bonds3

About (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate

(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate (PubChem CID 21240819) has the molecular formula C16H10Br2ClNO3S and a molecular weight of 491.59 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate
PubChem CID21240819
Molecular FormulaC16H10Br2ClNO3S
Molecular Weight491.59 g/mol
Exact Mass488.84
IUPAC Name(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)ccc1Cl
InChIInChI=1S/C16H10Br2ClNO3S/c1-9-7-10(4-5-14(9)19)24(21,22)23-16-13(18)8-12(17)11-3-2-6-20-15(11)16/h2-8H,1H3
InChIKeyHMVQAMXCOWACKC-UHFFFAOYSA-N
XLogP5.49
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate
CID 91669725
(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate
CID 21210191
(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate
CID 91669666
(5,7-dichloroquinolin-8-yl) benzenesulfonate
CID 2279090
(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 91669670
5,7-dibromo-8-methoxyquinoline
CID 10805403
5-bromo-8-methoxy-7-methylquinoline
CID 90145888
(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate
CID 35203632
(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate
CID 146095943
7-bromo-5-chloro-8-methoxyquinoline
CID 58763008
(5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate
CID 21210320
(5-chloroquinolin-8-yl) methanesulfonate
CID 86302357

Frequently Asked Questions

What is the IUPAC name of (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate (CID 21240819) is (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)ccc1Cl.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate?
The InChIKey is HMVQAMXCOWACKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2ClNO3S/c1-9-7-10(4-5-14(9)19)24(21,22)23-16-13(18)8-12(17)11-3-2-6-20-15(11)16/h2-8H,1H3.
What are the key properties of (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate?
(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate has a molecular weight of 491.59 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate is sourced from PubChem (CID 21240819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).