methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate

C17H13NO5S — CID 90673440

IUPACmethyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(S(=O)(=O)c3ccccc3)c2[nH]1
InChIInChI=1S/C17H13NO5S/c1-23-17(20)13-10-14(19)12-8-5-9-15(16(12)18-13)24(21,22)11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)
InChIKeyFREXYPXVXXZSMH-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.15
Rot. Bonds3

About methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate

methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 90673440) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate
PubChem CID90673440
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Namemethyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(S(=O)(=O)c3ccccc3)c2[nH]1
InChIInChI=1S/C17H13NO5S/c1-23-17(20)13-10-14(19)12-8-5-9-15(16(12)18-13)24(21,22)11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)
InChIKeyFREXYPXVXXZSMH-UHFFFAOYSA-N
XLogP2.15
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,11,11-trioxo-1H-[1]benzothiolo[3,2-h]quinoline-2-carboxylic acid
CID 90672227
4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylic acid
CID 90673418
4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylic acid
CID 90673420
6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylic acid
CID 90673421
6-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid
CID 90673422
7-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid
CID 90673423
8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylic acid
CID 90673424
methyl 4-oxo-6-phenylsulfanyl-1H-quinoline-2-carboxylate
CID 90673432
methyl 4-oxo-7-phenylsulfanyl-1H-quinoline-2-carboxylate
CID 90673433
methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate
CID 90673434
methyl 6-(benzenesulfinyl)-4-oxo-1H-quinoline-2-carboxylate
CID 90673437
methyl 6-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate
CID 90673438

Frequently Asked Questions

What is the IUPAC name of methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate (CID 90673440) is methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2cccc(S(=O)(=O)c3ccccc3)c2[nH]1.
What is the InChIKey of methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is FREXYPXVXXZSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-23-17(20)13-10-14(19)12-8-5-9-15(16(12)18-13)24(21,22)11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate?
methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 90673440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).