(3-acetylphenyl) 7-methylquinoline-8-sulfonate

C18H15NO4S — CID 75448226

IUPAC(3-acetylphenyl) 7-methylquinoline-8-sulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2c(C)ccc3cccnc23)c1
InChIInChI=1S/C18H15NO4S/c1-12-8-9-14-6-4-10-19-17(14)18(12)24(21,22)23-16-7-3-5-15(11-16)13(2)20/h3-11H,1-2H3
InChIKeyXAHKCQQIJFCDHP-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.51
Rot. Bonds4

About (3-acetylphenyl) 7-methylquinoline-8-sulfonate

(3-acetylphenyl) 7-methylquinoline-8-sulfonate (PubChem CID 75448226) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is (3-acetylphenyl) 7-methylquinoline-8-sulfonate.

Molecular Properties

Compound Name(3-acetylphenyl) 7-methylquinoline-8-sulfonate
PubChem CID75448226
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name(3-acetylphenyl) 7-methylquinoline-8-sulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2c(C)ccc3cccnc23)c1
InChIInChI=1S/C18H15NO4S/c1-12-8-9-14-6-4-10-19-17(14)18(12)24(21,22)23-16-7-3-5-15(11-16)13(2)20/h3-11H,1-2H3
InChIKeyXAHKCQQIJFCDHP-UHFFFAOYSA-N
XLogP3.51
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.51
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

1-[3-(2-quinolin-8-yloxyethoxy)phenyl]ethanone
CID 2993304
(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
CID 55908463
(3-methoxyphenyl) 8-methylquinoline-5-sulfonate
CID 46556074
1-(2-methyl-1,10-phenanthrolin-3-yl)ethanone
CID 11593871
1-[3-(1-pyridin-2-ylethoxy)phenyl]ethanone
CID 82037403
1-[3-[[hydroxy(dimethyl)-λ4-sulfanyl]methoxy]phenyl]ethanone
CID 144853014
N-(3-acetylphenyl)-2-quinolin-8-yloxyacetamide
CID 2595236
1-(3-ethynoxyphenyl)ethanone;2,4,6-trimethyl-1,3,5-triazine
CID 90803675
1-(3-fluoro-4-quinolin-8-yloxyphenyl)ethanone
CID 28825225
1-[3-(quinolin-8-ylmethylsulfanyl)phenyl]ethanone
CID 64661704
1-(4-fluoro-3-quinolin-8-ylphenyl)ethanone
CID 82540926
2-(3-acetylphenoxy)pyridine-3-carbonitrile
CID 18194838

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 7-methylquinoline-8-sulfonate?
The IUPAC name of (3-acetylphenyl) 7-methylquinoline-8-sulfonate (CID 75448226) is (3-acetylphenyl) 7-methylquinoline-8-sulfonate.
What is the SMILES notation for (3-acetylphenyl) 7-methylquinoline-8-sulfonate?
The canonical SMILES for (3-acetylphenyl) 7-methylquinoline-8-sulfonate is CC(=O)c1cccc(OS(=O)(=O)c2c(C)ccc3cccnc23)c1.
What is the InChIKey of (3-acetylphenyl) 7-methylquinoline-8-sulfonate?
The InChIKey is XAHKCQQIJFCDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-12-8-9-14-6-4-10-19-17(14)18(12)24(21,22)23-16-7-3-5-15(11-16)13(2)20/h3-11H,1-2H3.
What are the key properties of (3-acetylphenyl) 7-methylquinoline-8-sulfonate?
(3-acetylphenyl) 7-methylquinoline-8-sulfonate has a molecular weight of 341.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 7-methylquinoline-8-sulfonate is sourced from PubChem (CID 75448226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).