(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate

C18H15Br2NO4S — CID 35203632

IUPAC(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate
SMILESCCc1ccc(OC)c(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)c1
InChIInChI=1S/C18H15Br2NO4S/c1-3-11-6-7-15(24-2)16(9-11)26(22,23)25-18-14(20)10-13(19)12-5-4-8-21-17(12)18/h4-10H,3H2,1-2H3
InChIKeyVFJMERKTXLVMTP-UHFFFAOYSA-N
MW501.20 g/mol
LogP5.10
Rot. Bonds5

About (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate

(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate (PubChem CID 35203632) has the molecular formula C18H15Br2NO4S and a molecular weight of 501.20 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate
PubChem CID35203632
Molecular FormulaC18H15Br2NO4S
Molecular Weight501.20 g/mol
Exact Mass498.91
IUPAC Name(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate
SMILESCCc1ccc(OC)c(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)c1
InChIInChI=1S/C18H15Br2NO4S/c1-3-11-6-7-15(24-2)16(9-11)26(22,23)25-18-14(20)10-13(19)12-5-4-8-21-17(12)18/h4-10H,3H2,1-2H3
InChIKeyVFJMERKTXLVMTP-UHFFFAOYSA-N
XLogP5.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.20
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate
CID 146095943
(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate
CID 91669725
5,7-dibromo-8-methoxyquinoline
CID 10805403
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate
CID 21240819
(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate
CID 21210191
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
5-bromo-8-methoxy-7-methylquinoline
CID 90145888
(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
CID 146095902
quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
CID 26945835
(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 91669670
7-bromo-5-chloro-8-methoxyquinoline
CID 58763008

Frequently Asked Questions

What is the IUPAC name of (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate (CID 35203632) is (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate is CCc1ccc(OC)c(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)c1.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate?
The InChIKey is VFJMERKTXLVMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2NO4S/c1-3-11-6-7-15(24-2)16(9-11)26(22,23)25-18-14(20)10-13(19)12-5-4-8-21-17(12)18/h4-10H,3H2,1-2H3.
What are the key properties of (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate?
(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate has a molecular weight of 501.20 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate is sourced from PubChem (CID 35203632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).