[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate

C24H15N3O15S3 — CID 19421191

IUPAC[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C24H15N3O15S3/c28-25(29)16-1-7-22(8-2-16)43(34,35)40-19-13-20(41-44(36,37)23-9-3-17(4-10-23)26(30)31)15-21(14-19)42-45(38,39)24-11-5-18(6-12-24)27(32)33/h1-15H
InChIKeyHSNYPUDPHLFQRX-UHFFFAOYSA-N
MW681.59 g/mol
LogP3.71
Rot. Bonds12

About [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate

[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate (PubChem CID 19421191) has the molecular formula C24H15N3O15S3 and a molecular weight of 681.59 g/mol. Its IUPAC name is [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
PubChem CID19421191
Molecular FormulaC24H15N3O15S3
Molecular Weight681.59 g/mol
Exact Mass680.97
IUPAC Name[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C24H15N3O15S3/c28-25(29)16-1-7-22(8-2-16)43(34,35)40-19-13-20(41-44(36,37)23-9-3-17(4-10-23)26(30)31)15-21(14-19)42-45(38,39)24-11-5-18(6-12-24)27(32)33/h1-15H
InChIKeyHSNYPUDPHLFQRX-UHFFFAOYSA-N
XLogP3.71
TPSA259.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
CID 3329944
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate (CID 19421191) is [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is HSNYPUDPHLFQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O15S3/c28-25(29)16-1-7-22(8-2-16)43(34,35)40-19-13-20(41-44(36,37)23-9-3-17(4-10-23)26(30)31)15-21(14-19)42-45(38,39)24-11-5-18(6-12-24)27(32)33/h1-15H.
What are the key properties of [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate?
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 681.59 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 19421191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).