1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone

C15H17NO5S — CID 12997226

IUPAC1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=CCCCC1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO5S/c1-11(17)15-5-3-2-4-12(15)10-22(20,21)14-8-6-13(7-9-14)16(18)19/h5-9,12H,2-4,10H2,1H3
InChIKeyONDVXXGYQSBPHT-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.68
Rot. Bonds5

About 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone

1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone (PubChem CID 12997226) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone
PubChem CID12997226
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=CCCCC1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO5S/c1-11(17)15-5-3-2-4-12(15)10-22(20,21)14-8-6-13(7-9-14)16(18)19/h5-9,12H,2-4,10H2,1H3
InChIKeyONDVXXGYQSBPHT-UHFFFAOYSA-N
XLogP2.68
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.68
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-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone
CID 101166639
3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768724
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756124
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 99854037
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone?
The IUPAC name of 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone (CID 12997226) is 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone is CC(=O)C1=CCCCC1CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone?
The InChIKey is ONDVXXGYQSBPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-11(17)15-5-3-2-4-12(15)10-22(20,21)14-8-6-13(7-9-14)16(18)19/h5-9,12H,2-4,10H2,1H3.
What are the key properties of 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone?
1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone has a molecular weight of 323.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone is sourced from PubChem (CID 12997226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).