sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate

C11H12NNaO4S — CID 112704982

IUPACsodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C11H13NO4S.Na/c1-8(13)12-6-2-3-9-7-10(17(14,15)16)4-5-11(9)12;/h4-5,7H,2-3,6H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyXPIDRFRPFPKZIK-UHFFFAOYSA-M
MW277.28 g/mol
LogP-2.11
Rot. Bonds1

About sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate

sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate (PubChem CID 112704982) has the molecular formula C11H12NNaO4S and a molecular weight of 277.28 g/mol. Its IUPAC name is sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate.

Molecular Properties

Compound Namesodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
PubChem CID112704982
Molecular FormulaC11H12NNaO4S
Molecular Weight277.28 g/mol
Exact Mass277.04
IUPAC Namesodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C11H13NO4S.Na/c1-8(13)12-6-2-3-9-7-10(17(14,15)16)4-5-11(9)12;/h4-5,7H,2-3,6H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyXPIDRFRPFPKZIK-UHFFFAOYSA-M
XLogP-2.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923
1-acetyl-N-cyclopentyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3388851
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169
1-acetyl-N-cycloheptyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453929
1-acetyl-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 114616615
1-[6-(4-propan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113072690
1-acetyl-N-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 154861806
1-acetyl-N-[(2R)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 39452518
1-acetyl-N-(2,4-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 7401545
1-acetyl-N-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 100516505
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087

Frequently Asked Questions

What is the IUPAC name of sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The IUPAC name of sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate (CID 112704982) is sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate.
What is the SMILES notation for sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The canonical SMILES for sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate is CC(=O)N1CCCc2cc(S(=O)(=O)[O-])ccc21.[Na+].
What is the InChIKey of sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The InChIKey is XPIDRFRPFPKZIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4S.Na/c1-8(13)12-6-2-3-9-7-10(17(14,15)16)4-5-11(9)12;/h4-5,7H,2-3,6H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate has a molecular weight of 277.28 g/mol, XLogP of -2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate is sourced from PubChem (CID 112704982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).