ethyl quinoline-4-sulfonate

C11H11NO3S — CID 152547858

IUPACethyl quinoline-4-sulfonate
SMILESCCOS(=O)(=O)c1ccnc2ccccc12
InChIInChI=1S/C11H11NO3S/c1-2-15-16(13,14)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,2H2,1H3
InChIKeyYMWCYLLOZLVOMQ-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.96
Rot. Bonds3

About ethyl quinoline-4-sulfonate

ethyl quinoline-4-sulfonate (PubChem CID 152547858) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl quinoline-4-sulfonate.

Molecular Properties

Compound Nameethyl quinoline-4-sulfonate
PubChem CID152547858
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl quinoline-4-sulfonate
SMILESCCOS(=O)(=O)c1ccnc2ccccc12
InChIInChI=1S/C11H11NO3S/c1-2-15-16(13,14)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,2H2,1H3
InChIKeyYMWCYLLOZLVOMQ-UHFFFAOYSA-N
XLogP1.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.96
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

quinoline-4-sulfonic acid;hydrochloride
CID 174805598
4-(benzenesulfonyl)quinoline
CID 170993168
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161
4-ethoxy-3-methylsulfonylquinoline
CID 141129926
ethyl 2-pyridin-4-ylbenzenesulfonate
CID 139893435
N-ethylquinolin-4-amine
CID 15306588
1-quinolin-4-ylpropane-1-sulfonic acid
CID 90989010
ethyl 2-pyridin-3-ylbenzenesulfonate
CID 139893439
quinolin-4-yl propanoate
CID 174834385
1-quinolin-4-ylbutan-2-one
CID 15695851
(3-methylsulfonyl-1-quinolin-4-ylpropyl)hydrazine
CID 114985018
3-ethoxy-3-ethyl-1-quinolin-4-ylpentan-2-one
CID 116747331

Frequently Asked Questions

What is the IUPAC name of ethyl quinoline-4-sulfonate?
The IUPAC name of ethyl quinoline-4-sulfonate (CID 152547858) is ethyl quinoline-4-sulfonate.
What is the SMILES notation for ethyl quinoline-4-sulfonate?
The canonical SMILES for ethyl quinoline-4-sulfonate is CCOS(=O)(=O)c1ccnc2ccccc12.
What is the InChIKey of ethyl quinoline-4-sulfonate?
The InChIKey is YMWCYLLOZLVOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-16(13,14)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,2H2,1H3.
What are the key properties of ethyl quinoline-4-sulfonate?
ethyl quinoline-4-sulfonate has a molecular weight of 237.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl quinoline-4-sulfonate is sourced from PubChem (CID 152547858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).