1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene

C16H12N2O6S — CID 173225544

IUPAC1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene
SMILESO=[N+]([O-])/C=C/c1ccc(S(=O)(=O)c2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N2O6S/c19-17(20)11-9-13-1-5-15(6-2-13)25(23,24)16-7-3-14(4-8-16)10-12-18(21)22/h1-12H/b11-9+,12-10+
InChIKeyBRPYLZBYAQODQM-WGDLNXRISA-N
MW360.35 g/mol
LogP3.01
Rot. Bonds6

About 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene

1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene (PubChem CID 173225544) has the molecular formula C16H12N2O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene
PubChem CID173225544
Molecular FormulaC16H12N2O6S
Molecular Weight360.35 g/mol
Exact Mass360.04
IUPAC Name1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene
SMILESO=[N+]([O-])/C=C/c1ccc(S(=O)(=O)c2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N2O6S/c19-17(20)11-9-13-1-5-15(6-2-13)25(23,24)16-7-3-14(4-8-16)10-12-18(21)22/h1-12H/b11-9+,12-10+
InChIKeyBRPYLZBYAQODQM-WGDLNXRISA-N
XLogP3.01
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.01
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

1-(2-nitroethenyl)-4-[4-(2-nitroethenyl)phenyl]sulfonylbenzene
CID 87998421
methyl 4-(2-nitroethenyl)benzenesulfonate
CID 54355882
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
4-[(E)-2-nitroethenyl]benzoic acid
CID 7016907
1-ethyl-4-[(E)-2-nitroethenyl]benzene
CID 50853072
methoxy-[4-(2-nitroethenyl)phenyl]-oxoazanium
CID 123531168
1-(2-nitroethenyl)-4-phenoxybenzene
CID 54104165
1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene
CID 2716784
N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
CID 23774723

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene?
The IUPAC name of 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene (CID 173225544) is 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene?
The canonical SMILES for 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene is O=[N+]([O-])/C=C/c1ccc(S(=O)(=O)c2ccc(/C=C/[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene?
The InChIKey is BRPYLZBYAQODQM-WGDLNXRISA-N. The full InChI is InChI=1S/C16H12N2O6S/c19-17(20)11-9-13-1-5-15(6-2-13)25(23,24)16-7-3-14(4-8-16)10-12-18(21)22/h1-12H/b11-9+,12-10+.
What are the key properties of 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene?
1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene has a molecular weight of 360.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene is sourced from PubChem (CID 173225544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).