3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile

C17H11NO5S — CID 26817887

IUPAC3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile
SMILESCOc1cccc2cc(S(=O)(=O)c3cccc(C#N)c3)c(=O)oc12
InChIInChI=1S/C17H11NO5S/c1-22-14-7-3-5-12-9-15(17(19)23-16(12)14)24(20,21)13-6-2-4-11(8-13)10-18/h2-9H,1H3
InChIKeyDMPMVGXRLZKRSZ-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.51
Rot. Bonds3

About 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile

3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile (PubChem CID 26817887) has the molecular formula C17H11NO5S and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile
PubChem CID26817887
Molecular FormulaC17H11NO5S
Molecular Weight341.34 g/mol
Exact Mass341.04
IUPAC Name3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile
SMILESCOc1cccc2cc(S(=O)(=O)c3cccc(C#N)c3)c(=O)oc12
InChIInChI=1S/C17H11NO5S/c1-22-14-7-3-5-12-9-15(17(19)23-16(12)14)24(20,21)13-6-2-4-11(8-13)10-18/h2-9H,1H3
InChIKeyDMPMVGXRLZKRSZ-UHFFFAOYSA-N
XLogP2.51
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-3-(3-methoxyphenyl)sulfonylchromen-2-one
CID 22425061
3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one
CID 2135787
3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one
CID 20864483
3-(3-methylphenyl)sulfonylchromen-2-one
CID 12701708
3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834
8-methoxy-3-phenylchromen-2-one
CID 2195449
8-ethoxy-2-oxochromene-3-sulfonamide
CID 164628509
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 9317045
N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 17087466
3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile
CID 162666086
N-(3,4-dimethoxyphenyl)-8-methoxy-3-(4-methylphenyl)sulfonylchromen-2-imine
CID 2134853
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252443

Frequently Asked Questions

What is the IUPAC name of 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile (CID 26817887) is 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile is COc1cccc2cc(S(=O)(=O)c3cccc(C#N)c3)c(=O)oc12.
What is the InChIKey of 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile?
The InChIKey is DMPMVGXRLZKRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5S/c1-22-14-7-3-5-12-9-15(17(19)23-16(12)14)24(20,21)13-6-2-4-11(8-13)10-18/h2-9H,1H3.
What are the key properties of 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile?
3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile has a molecular weight of 341.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile is sourced from PubChem (CID 26817887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).