(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate

C12H8N2O10S2 — CID 14245606

IUPAC(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)OOS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8N2O10S2/c15-13(16)9-3-1-5-11(7-9)25(19,20)23-24-26(21,22)12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKeyHTFPLYQUBPPUPL-UHFFFAOYSA-N
MW404.33 g/mol
LogP1.53
Rot. Bonds7

About (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate

(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate (PubChem CID 14245606) has the molecular formula C12H8N2O10S2 and a molecular weight of 404.33 g/mol. Its IUPAC name is (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
PubChem CID14245606
Molecular FormulaC12H8N2O10S2
Molecular Weight404.33 g/mol
Exact Mass403.96
IUPAC Name(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)OOS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8N2O10S2/c15-13(16)9-3-1-5-11(7-9)25(19,20)23-24-26(21,22)12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKeyHTFPLYQUBPPUPL-UHFFFAOYSA-N
XLogP1.53
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 51.53
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': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

silver 3-nitrobenzenesulfonate
CID 139842266
3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(2-methylidenecyclopropyl)methyl 3-nitrobenzenesulfonate
CID 89302560
[(1E)-cycloocten-1-yl] 3-nitrobenzenesulfonate
CID 141428672
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate?
The IUPAC name of (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate (CID 14245606) is (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate.
What is the SMILES notation for (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate?
The canonical SMILES for (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate is O=[N+]([O-])c1cccc(S(=O)(=O)OOS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate?
The InChIKey is HTFPLYQUBPPUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O10S2/c15-13(16)9-3-1-5-11(7-9)25(19,20)23-24-26(21,22)12-6-2-4-10(8-12)14(17)18/h1-8H.
What are the key properties of (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate?
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate has a molecular weight of 404.33 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate is sourced from PubChem (CID 14245606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).