(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate

C18H16BrNO4S — CID 91669650

IUPAC(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc2ccc(C)nc12
InChIInChI=1S/C18H16BrNO4S/c1-3-23-15-10-9-14(19)11-17(15)25(21,22)24-16-6-4-5-13-8-7-12(2)20-18(13)16/h4-11H,3H2,1-2H3
InChIKeyXVDPIGOBCPHKEW-UHFFFAOYSA-N
MW422.30 g/mol
LogP4.47
Rot. Bonds5

About (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate

(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate (PubChem CID 91669650) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
PubChem CID91669650
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Name(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc2ccc(C)nc12
InChIInChI=1S/C18H16BrNO4S/c1-3-23-15-10-9-14(19)11-17(15)25(21,22)24-16-6-4-5-13-8-7-12(2)20-18(13)16/h4-11H,3H2,1-2H3
InChIKeyXVDPIGOBCPHKEW-UHFFFAOYSA-N
XLogP4.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.47
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

quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
CID 26945835
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
(2-methylquinolin-8-yl) 2-methylbenzenesulfonate
CID 2280505
(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate
CID 31391529
(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate
CID 21240209
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
5-bromo-2-ethoxy-N-naphthalen-1-ylbenzenesulfonamide
CID 2394336
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
4-bromo-2-(2-methylquinolin-8-yl)oxyaniline
CID 65342646
8-[(5-bromo-2-pyridinyl)methoxy]-2-methylquinoline
CID 104809806
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
CID 39621410

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate (CID 91669650) is (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate is CCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc2ccc(C)nc12.
What is the InChIKey of (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate?
The InChIKey is XVDPIGOBCPHKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c1-3-23-15-10-9-14(19)11-17(15)25(21,22)24-16-6-4-5-13-8-7-12(2)20-18(13)16/h4-11H,3H2,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate?
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate has a molecular weight of 422.30 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate is sourced from PubChem (CID 91669650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).