(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate

C12H6Br3NO5S — CID 138994821

IUPAC(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H6Br3NO5S/c13-7-5-8(14)12(9(15)6-7)21-22(19,20)11-4-2-1-3-10(11)16(17)18/h1-6H
InChIKeyAEYFCHGPYSYYOJ-UHFFFAOYSA-N
MW515.96 g/mol
LogP4.65
Rot. Bonds4

About (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate

(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate (PubChem CID 138994821) has the molecular formula C12H6Br3NO5S and a molecular weight of 515.96 g/mol. Its IUPAC name is (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
PubChem CID138994821
Molecular FormulaC12H6Br3NO5S
Molecular Weight515.96 g/mol
Exact Mass512.75
IUPAC Name(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H6Br3NO5S/c13-7-5-8(14)12(9(15)6-7)21-22(19,20)11-4-2-1-3-10(11)16(17)18/h1-6H
InChIKeyAEYFCHGPYSYYOJ-UHFFFAOYSA-N
XLogP4.65
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.96
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide
CID 134693836
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
(2,3,6-trimethylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35296433
1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate
CID 110504409
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
1-bromo-2-nitrobenzene
CID 158366116

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate?
The IUPAC name of (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate (CID 138994821) is (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate.
What is the SMILES notation for (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate?
The canonical SMILES for (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate?
The InChIKey is AEYFCHGPYSYYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br3NO5S/c13-7-5-8(14)12(9(15)6-7)21-22(19,20)11-4-2-1-3-10(11)16(17)18/h1-6H.
What are the key properties of (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate?
(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate has a molecular weight of 515.96 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromophenyl) 2-nitrobenzenesulfonate is sourced from PubChem (CID 138994821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).