1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate

C21H17N3O9S — CID 151975080

IUPAC1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1CC(Cc1ccccc1[N+](=O)[O-])OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O9S/c25-22(26)18-9-3-1-7-15(18)13-17(14-16-8-2-4-10-19(16)23(27)28)33-34(31,32)21-12-6-5-11-20(21)24(29)30/h1-12,17H,13-14H2
InChIKeyUBMKWLVLCCIUET-UHFFFAOYSA-N
MW487.45 g/mol
LogP3.97
Rot. Bonds10

About 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate

1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate (PubChem CID 151975080) has the molecular formula C21H17N3O9S and a molecular weight of 487.45 g/mol. Its IUPAC name is 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate
PubChem CID151975080
Molecular FormulaC21H17N3O9S
Molecular Weight487.45 g/mol
Exact Mass487.07
IUPAC Name1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1CC(Cc1ccccc1[N+](=O)[O-])OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O9S/c25-22(26)18-9-3-1-7-15(18)13-17(14-16-8-2-4-10-19(16)23(27)28)33-34(31,32)21-12-6-5-11-20(21)24(29)30/h1-12,17H,13-14H2
InChIKeyUBMKWLVLCCIUET-UHFFFAOYSA-N
XLogP3.97
TPSA172.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
CID 107334851
2-(2-nitrophenyl)ethyl hydrogen sulfate
CID 87721452
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717
[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate
CID 46852857
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene
CID 104522159

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate?
The IUPAC name of 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate (CID 151975080) is 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate.
What is the SMILES notation for 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate?
The canonical SMILES for 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1CC(Cc1ccccc1[N+](=O)[O-])OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate?
The InChIKey is UBMKWLVLCCIUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O9S/c25-22(26)18-9-3-1-7-15(18)13-17(14-16-8-2-4-10-19(16)23(27)28)33-34(31,32)21-12-6-5-11-20(21)24(29)30/h1-12,17H,13-14H2.
What are the key properties of 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate?
1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate has a molecular weight of 487.45 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate is sourced from PubChem (CID 151975080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).