2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone

C14H17NO5S — CID 64635990

IUPAC2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CS(=O)(=O)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5S/c16-14(11-5-4-6-12(9-11)15(17)18)10-21(19,20)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2
InChIKeyAIXYUNBFOYGQPB-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.53
Rot. Bonds5

About 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone

2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone (PubChem CID 64635990) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone
PubChem CID64635990
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CS(=O)(=O)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5S/c16-14(11-5-4-6-12(9-11)15(17)18)10-21(19,20)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2
InChIKeyAIXYUNBFOYGQPB-UHFFFAOYSA-N
XLogP2.53
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.53
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

2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone
CID 64636417
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione
CID 171935687
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone (CID 64635990) is 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone is O=C(CS(=O)(=O)C1CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone?
The InChIKey is AIXYUNBFOYGQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-14(11-5-4-6-12(9-11)15(17)18)10-21(19,20)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2.
What are the key properties of 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone?
2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone has a molecular weight of 311.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 64635990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).