5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one

C16H13NO6S — CID 133486345

IUPAC5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
SMILESCS(=O)(=O)c1ccc(Oc2ccc3c(c2)CCC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO6S/c1-24(21,22)12-4-7-16(14(9-12)17(19)20)23-11-3-5-13-10(8-11)2-6-15(13)18/h3-5,7-9H,2,6H2,1H3
InChIKeyHQNGYSTUFSAADS-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.92
Rot. Bonds4

About 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one

5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one (PubChem CID 133486345) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
PubChem CID133486345
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
SMILESCS(=O)(=O)c1ccc(Oc2ccc3c(c2)CCC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO6S/c1-24(21,22)12-4-7-16(14(9-12)17(19)20)23-11-3-5-13-10(8-11)2-6-15(13)18/h3-5,7-9H,2,6H2,1H3
InChIKeyHQNGYSTUFSAADS-UHFFFAOYSA-N
XLogP2.92
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486449
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
8-(4-methylsulfonyl-2-nitrophenoxy)-1,2,3,4-tetrahydrodibenzofuran
CID 7963270
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
5-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486366
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one (CID 133486345) is 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one is CS(=O)(=O)c1ccc(Oc2ccc3c(c2)CCC3=O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one?
The InChIKey is HQNGYSTUFSAADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S/c1-24(21,22)12-4-7-16(14(9-12)17(19)20)23-11-3-5-13-10(8-11)2-6-15(13)18/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one?
5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one has a molecular weight of 347.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 133486345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).