(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate

C15H13NO4S — CID 131868830

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate
SMILESO=C1CCc2ccc(OS(=O)(=O)c3ccccc3)cc2N1
InChIInChI=1S/C15H13NO4S/c17-15-9-7-11-6-8-12(10-14(11)16-15)20-21(18,19)13-4-2-1-3-5-13/h1-6,8,10H,7,9H2,(H,16,17)
InChIKeyCGACOJSSXBVPKE-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.34
Rot. Bonds3

About (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate

(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate (PubChem CID 131868830) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate
PubChem CID131868830
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate
SMILESO=C1CCc2ccc(OS(=O)(=O)c3ccccc3)cc2N1
InChIInChI=1S/C15H13NO4S/c17-15-9-7-11-6-8-12(10-14(11)16-15)20-21(18,19)13-4-2-1-3-5-13/h1-6,8,10H,7,9H2,(H,16,17)
InChIKeyCGACOJSSXBVPKE-UHFFFAOYSA-N
XLogP2.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
CID 18148740
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate
CID 31112479
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330
7-(2-ethylsulfonylethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 114940190
2-fluoro-2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetic acid
CID 114939875
7-[2-(2-oxo-1-pyridinyl)ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114940102
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate
CID 18148741
7-cycloheptyloxy-3,4-dihydro-1H-quinolin-2-one
CID 114940056
7-(2,2-diethoxyethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 114939923
7-(4-methoxybutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 114940015
7-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 112704281
7-[(1-benzyltetrazol-5-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12941284

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate (CID 131868830) is (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate is O=C1CCc2ccc(OS(=O)(=O)c3ccccc3)cc2N1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate?
The InChIKey is CGACOJSSXBVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15-9-7-11-6-8-12(10-14(11)16-15)20-21(18,19)13-4-2-1-3-5-13/h1-6,8,10H,7,9H2,(H,16,17).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate?
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate has a molecular weight of 303.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate is sourced from PubChem (CID 131868830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).