3-bromo-4-methyl-5-nitrobenzenesulfonic acid

C7H6BrNO5S — CID 141287889

IUPAC3-bromo-4-methyl-5-nitrobenzenesulfonic acid
SMILESCc1c(Br)cc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6BrNO5S/c1-4-6(8)2-5(15(12,13)14)3-7(4)9(10)11/h2-3H,1H3,(H,12,13,14)
InChIKeyBPVZOFKIJVCHJV-UHFFFAOYSA-N
MW296.10 g/mol
LogP1.91
Rot. Bonds2

About 3-bromo-4-methyl-5-nitrobenzenesulfonic acid

3-bromo-4-methyl-5-nitrobenzenesulfonic acid (PubChem CID 141287889) has the molecular formula C7H6BrNO5S and a molecular weight of 296.10 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-nitrobenzenesulfonic acid
PubChem CID141287889
Molecular FormulaC7H6BrNO5S
Molecular Weight296.10 g/mol
Exact Mass294.92
IUPAC Name3-bromo-4-methyl-5-nitrobenzenesulfonic acid
SMILESCc1c(Br)cc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6BrNO5S/c1-4-6(8)2-5(15(12,13)14)3-7(4)9(10)11/h2-3H,1H3,(H,12,13,14)
InChIKeyBPVZOFKIJVCHJV-UHFFFAOYSA-N
XLogP1.91
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_2', 'substructure': 'N/A'}

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Related Compounds

CID 131880892
CID 131880892
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide
CID 119975655
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
CID 119973774
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
3,4-dinitrobenzenesulfonic acid
CID 21271067
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373129
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene
CID 130140692
3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
CID 120585700

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-nitrobenzenesulfonic acid?
The IUPAC name of 3-bromo-4-methyl-5-nitrobenzenesulfonic acid (CID 141287889) is 3-bromo-4-methyl-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-nitrobenzenesulfonic acid?
The canonical SMILES for 3-bromo-4-methyl-5-nitrobenzenesulfonic acid is Cc1c(Br)cc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-methyl-5-nitrobenzenesulfonic acid?
The InChIKey is BPVZOFKIJVCHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO5S/c1-4-6(8)2-5(15(12,13)14)3-7(4)9(10)11/h2-3H,1H3,(H,12,13,14).
What are the key properties of 3-bromo-4-methyl-5-nitrobenzenesulfonic acid?
3-bromo-4-methyl-5-nitrobenzenesulfonic acid has a molecular weight of 296.10 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 141287889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).