1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene

C16H15NO5S — CID 139095452

IUPAC1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene
SMILESC=C(CS(=O)(=O)c1ccc(OC)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5S/c1-12(15-5-3-4-6-16(15)17(18)19)11-23(20,21)14-9-7-13(22-2)8-10-14/h3-10H,1,11H2,2H3
InChIKeyLVYPUQYGTHVUDJ-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.09
Rot. Bonds6

About 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene

1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene (PubChem CID 139095452) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene
PubChem CID139095452
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene
SMILESC=C(CS(=O)(=O)c1ccc(OC)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5S/c1-12(15-5-3-4-6-16(15)17(18)19)11-23(20,21)14-9-7-13(22-2)8-10-14/h3-10H,1,11H2,2H3
InChIKeyLVYPUQYGTHVUDJ-UHFFFAOYSA-N
XLogP3.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.09
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-methoxyphenyl)sulfonylmethyliminomethyl]-6-nitrophenol
CID 161415389
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
4-methoxy-1-nitro-2-prop-1-en-2-ylbenzene
CID 53341761
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
1-nitro-2-[1-[1-(2-nitrophenyl)ethenoxy]ethenyl]benzene
CID 22352871
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 34310285
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503
2-(4-methoxyphenyl)sulfonyl-N-phenylacetamide
CID 15451751
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 2-nitrobenzoate
CID 45485589

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene?
The IUPAC name of 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene (CID 139095452) is 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene?
The canonical SMILES for 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene is C=C(CS(=O)(=O)c1ccc(OC)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene?
The InChIKey is LVYPUQYGTHVUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-12(15-5-3-4-6-16(15)17(18)19)11-23(20,21)14-9-7-13(22-2)8-10-14/h3-10H,1,11H2,2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene?
1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene has a molecular weight of 333.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)sulfonylprop-1-en-2-yl]-2-nitrobenzene is sourced from PubChem (CID 139095452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).