2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone

C15H13NO6S — CID 70940154

IUPAC2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(S(=O)(=O)CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO6S/c1-22-13-5-7-14(8-6-13)23(20,21)10-15(17)11-3-2-4-12(9-11)16(18)19/h2-9H,10H2,1H3
InChIKeyPADKXWMTHXXHPM-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.26
Rot. Bonds6

About 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone

2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone (PubChem CID 70940154) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
PubChem CID70940154
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(S(=O)(=O)CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO6S/c1-22-13-5-7-14(8-6-13)23(20,21)10-15(17)11-3-2-4-12(9-11)16(18)19/h2-9H,10H2,1H3
InChIKeyPADKXWMTHXXHPM-UHFFFAOYSA-N
XLogP2.26
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)sulfonyl-1-phenylethanone
CID 10334404
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
3-(4-methoxyphenyl)sulfonyl-N-(3-nitrophenyl)propanamide
CID 4307145
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
N'-[3-(4-methoxyphenyl)propanoyl]-3-nitrobenzohydrazide
CID 26533874
2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4751481
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 6617637
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone (CID 70940154) is 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone is COc1ccc(S(=O)(=O)CC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone?
The InChIKey is PADKXWMTHXXHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-22-13-5-7-14(8-6-13)23(20,21)10-15(17)11-3-2-4-12(9-11)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone?
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone has a molecular weight of 335.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 70940154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).