1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid

C20H16N2O10S2 — CID 174306447

IUPAC1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1cccc(C=Cc2ccccc2)c1S(=O)(=O)O.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12O6S2.C6H4N2O4/c15-21(16,17)13-8-4-7-12(14(13)22(18,19)20)10-9-11-5-2-1-3-6-11;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H,(H,15,16,17)(H,18,19,20);1-4H
InChIKeyAIOKKJYPYMSREJ-UHFFFAOYSA-N
MW508.49 g/mol
LogP3.85
Rot. Bonds6

About 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid

1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid (PubChem CID 174306447) has the molecular formula C20H16N2O10S2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid.

Molecular Properties

Compound Name1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
PubChem CID174306447
Molecular FormulaC20H16N2O10S2
Molecular Weight508.49 g/mol
Exact Mass508.02
IUPAC Name1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1cccc(C=Cc2ccccc2)c1S(=O)(=O)O.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12O6S2.C6H4N2O4/c15-21(16,17)13-8-4-7-12(14(13)22(18,19)20)10-9-11-5-2-1-3-6-11;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H,(H,15,16,17)(H,18,19,20);1-4H
InChIKeyAIOKKJYPYMSREJ-UHFFFAOYSA-N
XLogP3.85
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid
CID 174778762
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555
2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid
CID 154252253
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
stilbene;sulfuric acid
CID 67612140

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid?
The IUPAC name of 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid (CID 174306447) is 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid.
What is the SMILES notation for 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid?
The canonical SMILES for 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid is O=S(=O)(O)c1cccc(C=Cc2ccccc2)c1S(=O)(=O)O.O=[N+]([O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid?
The InChIKey is AIOKKJYPYMSREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S2.C6H4N2O4/c15-21(16,17)13-8-4-7-12(14(13)22(18,19)20)10-9-11-5-2-1-3-6-11;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H,(H,15,16,17)(H,18,19,20);1-4H.
What are the key properties of 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid?
1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid has a molecular weight of 508.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid is sourced from PubChem (CID 174306447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).