4-(2-nitrophenyl)sulfonylpentan-2-one

C11H13NO5S — CID 64705039

IUPAC4-(2-nitrophenyl)sulfonylpentan-2-one
SMILESCC(=O)CC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-8(13)7-9(2)18(16,17)11-6-4-3-5-10(11)12(14)15/h3-6,9H,7H2,1-2H3
InChIKeyHIXWLBDBNXRPHY-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.74
Rot. Bonds5

About 4-(2-nitrophenyl)sulfonylpentan-2-one

4-(2-nitrophenyl)sulfonylpentan-2-one (PubChem CID 64705039) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-(2-nitrophenyl)sulfonylpentan-2-one.

Molecular Properties

Compound Name4-(2-nitrophenyl)sulfonylpentan-2-one
PubChem CID64705039
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name4-(2-nitrophenyl)sulfonylpentan-2-one
SMILESCC(=O)CC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-8(13)7-9(2)18(16,17)11-6-4-3-5-10(11)12(14)15/h3-6,9H,7H2,1-2H3
InChIKeyHIXWLBDBNXRPHY-UHFFFAOYSA-N
XLogP1.74
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-(2-nitrophenyl)sulfonylpentanoate
CID 83037327
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene
CID 159336961
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
(2R)-2-(2-nitrophenyl)sulfonylpentane-1,5-diol
CID 102590988

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)sulfonylpentan-2-one?
The IUPAC name of 4-(2-nitrophenyl)sulfonylpentan-2-one (CID 64705039) is 4-(2-nitrophenyl)sulfonylpentan-2-one.
What is the SMILES notation for 4-(2-nitrophenyl)sulfonylpentan-2-one?
The canonical SMILES for 4-(2-nitrophenyl)sulfonylpentan-2-one is CC(=O)CC(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitrophenyl)sulfonylpentan-2-one?
The InChIKey is HIXWLBDBNXRPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-8(13)7-9(2)18(16,17)11-6-4-3-5-10(11)12(14)15/h3-6,9H,7H2,1-2H3.
What are the key properties of 4-(2-nitrophenyl)sulfonylpentan-2-one?
4-(2-nitrophenyl)sulfonylpentan-2-one has a molecular weight of 271.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)sulfonylpentan-2-one is sourced from PubChem (CID 64705039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).