6-(2-nitrophenyl)sulfonylhexan-3-one

C12H15NO5S — CID 106808564

IUPAC6-(2-nitrophenyl)sulfonylhexan-3-one
SMILESCCC(=O)CCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5S/c1-2-10(14)6-5-9-19(17,18)12-8-4-3-7-11(12)13(15)16/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyQPYRIFSZELPNKO-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.13
Rot. Bonds7

About 6-(2-nitrophenyl)sulfonylhexan-3-one

6-(2-nitrophenyl)sulfonylhexan-3-one (PubChem CID 106808564) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 6-(2-nitrophenyl)sulfonylhexan-3-one.

Molecular Properties

Compound Name6-(2-nitrophenyl)sulfonylhexan-3-one
PubChem CID106808564
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name6-(2-nitrophenyl)sulfonylhexan-3-one
SMILESCCC(=O)CCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5S/c1-2-10(14)6-5-9-19(17,18)12-8-4-3-7-11(12)13(15)16/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyQPYRIFSZELPNKO-UHFFFAOYSA-N
XLogP2.13
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.13
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

6-(2-fluorophenyl)sulfonylhexan-3-one
CID 106807678
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
CID 64646129
2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate
CID 142673655
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
1-(2-nitrophenyl)heptan-4-one
CID 63061957
[(2-nitrophenyl)sulfonylamino] butanoate
CID 135332624
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039
1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone
CID 7783962

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitrophenyl)sulfonylhexan-3-one?
The IUPAC name of 6-(2-nitrophenyl)sulfonylhexan-3-one (CID 106808564) is 6-(2-nitrophenyl)sulfonylhexan-3-one.
What is the SMILES notation for 6-(2-nitrophenyl)sulfonylhexan-3-one?
The canonical SMILES for 6-(2-nitrophenyl)sulfonylhexan-3-one is CCC(=O)CCCS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-(2-nitrophenyl)sulfonylhexan-3-one?
The InChIKey is QPYRIFSZELPNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-2-10(14)6-5-9-19(17,18)12-8-4-3-7-11(12)13(15)16/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 6-(2-nitrophenyl)sulfonylhexan-3-one?
6-(2-nitrophenyl)sulfonylhexan-3-one has a molecular weight of 285.32 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenyl)sulfonylhexan-3-one is sourced from PubChem (CID 106808564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).