(2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate

C20H21NO5S — CID 2278568

IUPAC(2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate
SMILESCCOc1ccc(OCC)c(S(=O)(=O)Oc2cccc3ccc(C)nc23)c1
InChIInChI=1S/C20H21NO5S/c1-4-24-16-11-12-17(25-5-2)19(13-16)27(22,23)26-18-8-6-7-15-10-9-14(3)21-20(15)18/h6-13H,4-5H2,1-3H3
InChIKeyGHFGMSXEERMDMC-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.11
Rot. Bonds7

About (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate

(2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate (PubChem CID 2278568) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate
PubChem CID2278568
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate
SMILESCCOc1ccc(OCC)c(S(=O)(=O)Oc2cccc3ccc(C)nc23)c1
InChIInChI=1S/C20H21NO5S/c1-4-24-16-11-12-17(25-5-2)19(13-16)27(22,23)26-18-8-6-7-15-10-9-14(3)21-20(15)18/h6-13H,4-5H2,1-3H3
InChIKeyGHFGMSXEERMDMC-UHFFFAOYSA-N
XLogP4.11
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate (CID 2278568) is (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate is CCOc1ccc(OCC)c(S(=O)(=O)Oc2cccc3ccc(C)nc23)c1.
What is the InChIKey of (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate?
The InChIKey is GHFGMSXEERMDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-4-24-16-11-12-17(25-5-2)19(13-16)27(22,23)26-18-8-6-7-15-10-9-14(3)21-20(15)18/h6-13H,4-5H2,1-3H3.
What are the key properties of (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate?
(2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate has a molecular weight of 387.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 2,5-diethoxybenzenesulfonate is sourced from PubChem (CID 2278568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).