2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone

C28H20N2O8S — CID 54268944

IUPAC2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone
SMILESO=C(Cc1cccc(S(=O)(=O)c2cccc(CC(=O)c3ccccc3)c2[N+](=O)[O-])c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C28H20N2O8S/c31-23(19-9-3-1-4-10-19)17-21-13-7-15-25(27(21)29(33)34)39(37,38)26-16-8-14-22(28(26)30(35)36)18-24(32)20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKeyRIUCTGMEDZCYKZ-UHFFFAOYSA-N
MW544.54 g/mol
LogP5.19
Rot. Bonds10

About 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone

2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone (PubChem CID 54268944) has the molecular formula C28H20N2O8S and a molecular weight of 544.54 g/mol. Its IUPAC name is 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone
PubChem CID54268944
Molecular FormulaC28H20N2O8S
Molecular Weight544.54 g/mol
Exact Mass544.09
IUPAC Name2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone
SMILESO=C(Cc1cccc(S(=O)(=O)c2cccc(CC(=O)c3ccccc3)c2[N+](=O)[O-])c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C28H20N2O8S/c31-23(19-9-3-1-4-10-19)17-21-13-7-15-25(27(21)29(33)34)39(37,38)26-16-8-14-22(28(26)30(35)36)18-24(32)20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKeyRIUCTGMEDZCYKZ-UHFFFAOYSA-N
XLogP5.19
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
2-(4-iodo-2-nitrophenyl)-1-phenylethanone
CID 66080564
phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
5-(2-nitro-3-sulfamoylphenyl)pentanoic acid
CID 70207961
N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 23302642
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
2-naphthalen-1-yl-1-phenylethanone
CID 10900926
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone
CID 178070733
2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
CID 133414606

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone?
The IUPAC name of 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone (CID 54268944) is 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone.
What is the SMILES notation for 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone?
The canonical SMILES for 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone is O=C(Cc1cccc(S(=O)(=O)c2cccc(CC(=O)c3ccccc3)c2[N+](=O)[O-])c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone?
The InChIKey is RIUCTGMEDZCYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O8S/c31-23(19-9-3-1-4-10-19)17-21-13-7-15-25(27(21)29(33)34)39(37,38)26-16-8-14-22(28(26)30(35)36)18-24(32)20-11-5-2-6-12-20/h1-16H,17-18H2.
What are the key properties of 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone?
2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone has a molecular weight of 544.54 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone is sourced from PubChem (CID 54268944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).