3-(benzenesulfonyl)-6-nitrochromen-2-one

C15H9NO6S — CID 2134713

IUPAC3-(benzenesulfonyl)-6-nitrochromen-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9NO6S/c17-15-14(23(20,21)12-4-2-1-3-5-12)9-10-8-11(16(18)19)6-7-13(10)22-15/h1-9H
InChIKeyKKTNPNFXMYGJOU-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.53
Rot. Bonds3

About 3-(benzenesulfonyl)-6-nitrochromen-2-one

3-(benzenesulfonyl)-6-nitrochromen-2-one (PubChem CID 2134713) has the molecular formula C15H9NO6S and a molecular weight of 331.31 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-nitrochromen-2-one
PubChem CID2134713
Molecular FormulaC15H9NO6S
Molecular Weight331.31 g/mol
Exact Mass331.02
IUPAC Name3-(benzenesulfonyl)-6-nitrochromen-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9NO6S/c17-15-14(23(20,21)12-4-2-1-3-5-12)9-10-8-11(16(18)19)6-7-13(10)22-15/h1-9H
InChIKeyKKTNPNFXMYGJOU-UHFFFAOYSA-N
XLogP2.53
TPSA107.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(4-chlorophenyl)sulfonylchromen-2-one
CID 2134723
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
6-bromo-3-(4-chlorophenyl)sulfonylchromen-2-one
CID 2134722
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
N-methyl-6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 4914940
3-(3-methylphenyl)sulfonylchromen-2-one
CID 12701708
6-hydroxy-3-(6-hydroxy-2-oxochromen-3-yl)sulfonylchromen-2-one
CID 11682483
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
N-[2-(benzenesulfonyl)-5-nitrophenyl]-1,1,1-trifluoromethanesulfonamide
CID 71383905
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
3-(3,4-dimethylphenyl)sulfonyl-6-methoxychromen-2-one
CID 2134720
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-nitrochromen-2-one?
The IUPAC name of 3-(benzenesulfonyl)-6-nitrochromen-2-one (CID 2134713) is 3-(benzenesulfonyl)-6-nitrochromen-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-6-nitrochromen-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-6-nitrochromen-2-one is O=c1oc2ccc([N+](=O)[O-])cc2cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-6-nitrochromen-2-one?
The InChIKey is KKTNPNFXMYGJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO6S/c17-15-14(23(20,21)12-4-2-1-3-5-12)9-10-8-11(16(18)19)6-7-13(10)22-15/h1-9H.
What are the key properties of 3-(benzenesulfonyl)-6-nitrochromen-2-one?
3-(benzenesulfonyl)-6-nitrochromen-2-one has a molecular weight of 331.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-nitrochromen-2-one is sourced from PubChem (CID 2134713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).