methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate

C11H11NO6S — CID 141075660

IUPACmethylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate
SMILESCS(=O)(=O)OC(=O)C1=Nc2ccccc2CC1=O.O
InChIInChI=1S/C11H9NO5S.H2O/c1-18(15,16)17-11(14)10-9(13)6-7-4-2-3-5-8(7)12-10;/h2-5H,6H2,1H3;1H2
InChIKeyUXMDMARUZXGWSO-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.44
Rot. Bonds2

About methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate

methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate (PubChem CID 141075660) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate.

Molecular Properties

Compound Namemethylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate
PubChem CID141075660
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Namemethylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate
SMILESCS(=O)(=O)OC(=O)C1=Nc2ccccc2CC1=O.O
InChIInChI=1S/C11H9NO5S.H2O/c1-18(15,16)17-11(14)10-9(13)6-7-4-2-3-5-8(7)12-10;/h2-5H,6H2,1H3;1H2
InChIKeyUXMDMARUZXGWSO-UHFFFAOYSA-N
XLogP-0.44
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate?
The IUPAC name of methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate (CID 141075660) is methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate.
What is the SMILES notation for methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate?
The canonical SMILES for methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate is CS(=O)(=O)OC(=O)C1=Nc2ccccc2CC1=O.O.
What is the InChIKey of methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate?
The InChIKey is UXMDMARUZXGWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5S.H2O/c1-18(15,16)17-11(14)10-9(13)6-7-4-2-3-5-8(7)12-10;/h2-5H,6H2,1H3;1H2.
What are the key properties of methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate?
methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate has a molecular weight of 285.28 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 3-oxo-4H-quinoline-2-carboxylate;hydrate is sourced from PubChem (CID 141075660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).