[2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate

C24H16N2O10S2 — CID 603101

IUPAC[2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H16N2O10S2/c27-25(28)17-9-13-19(14-10-17)37(31,32)35-23-7-3-1-5-21(23)22-6-2-4-8-24(22)36-38(33,34)20-15-11-18(12-16-20)26(29)30/h1-16H
InChIKeyZYUNGBBYDZZOET-UHFFFAOYSA-N
MW556.53 g/mol
LogP4.71
Rot. Bonds9

About [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate

[2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 603101) has the molecular formula C24H16N2O10S2 and a molecular weight of 556.53 g/mol. Its IUPAC name is [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID603101
Molecular FormulaC24H16N2O10S2
Molecular Weight556.53 g/mol
Exact Mass556.02
IUPAC Name[2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H16N2O10S2/c27-25(28)17-9-13-19(14-10-17)37(31,32)35-23-7-3-1-5-21(23)22-6-2-4-8-24(22)36-38(33,34)20-15-11-18(12-16-20)26(29)30/h1-16H
InChIKeyZYUNGBBYDZZOET-UHFFFAOYSA-N
XLogP4.71
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-Methylphenyl) 3-nitrobenzenesulfonate
CID 286932
Isopropylidenedi-p-phenylene bis(2-nitrobenzenesulphonate)
CID 19756659
(4-Phenylphenyl) 2-nitrobenzenesulfonate
CID 262309
3,4'-Dimethyl[1,1'-biphenyl]-4-yl 4-nitrobenzenesulfonate
CID 607636
[4-[1,2,2,3,3,3-Hexafluoro-1-[4-(4-methylphenyl)sulfonyloxy-3-nitrophenyl]propyl]-2-nitrophenyl] 4-methylbenzenesulfonate
CID 17803635
Toluene-4-sulfonic acid 4'-nitro-biphenyl-4-yl ester
CID 262386
(3-Ethylphenyl) 4-nitrobenzenesulfonate
CID 286892
(2-Ethylphenyl) 4-nitrobenzenesulfonate
CID 286894
2-Ethylphenyl 3-nitrobenzenesulfonate
CID 286934
Naphthalen-2-yl 4-nitrobenzenesulfonate
CID 3089488
4,4'-Dinitrostilbene-2,2'-disulfonic acid diphenyl ester
CID 2749428
4-(2-Nitrobenzyl)phenyl 4-methylbenzenesulfonate
CID 129861248

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate (CID 603101) is [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is ZYUNGBBYDZZOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O10S2/c27-25(28)17-9-13-19(14-10-17)37(31,32)35-23-7-3-1-5-21(23)22-6-2-4-8-24(22)36-38(33,34)20-15-11-18(12-16-20)26(29)30/h1-16H.
What are the key properties of [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate?
[2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 556.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitrophenyl)sulfonyloxyphenyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 603101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).