2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride

C7H5BrClNO4S — CID 131469695

IUPAC2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
SMILESCc1c([N+](=O)[O-])ccc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C7H5BrClNO4S/c1-4-5(10(11)12)2-3-6(7(4)8)15(9,13)14/h2-3H,1H3
InChIKeyXSLPKUPSTDTKCB-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.59
Rot. Bonds2

About 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride

2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride (PubChem CID 131469695) has the molecular formula C7H5BrClNO4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
PubChem CID131469695
Molecular FormulaC7H5BrClNO4S
Molecular Weight314.54 g/mol
Exact Mass312.88
IUPAC Name2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
SMILESCc1c([N+](=O)[O-])ccc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C7H5BrClNO4S/c1-4-5(10(11)12)2-3-6(7(4)8)15(9,13)14/h2-3H,1H3
InChIKeyXSLPKUPSTDTKCB-UHFFFAOYSA-N
XLogP2.59
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.59
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 172969877
3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
2-bromo-3-iodo-4-methylbenzenesulfonyl chloride
CID 154427198
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
6-bromo-2-methyl-3-nitrophenol
CID 130927076
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride (CID 131469695) is 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride is Cc1c([N+](=O)[O-])ccc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride?
The InChIKey is XSLPKUPSTDTKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO4S/c1-4-5(10(11)12)2-3-6(7(4)8)15(9,13)14/h2-3H,1H3.
What are the key properties of 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride?
2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride has a molecular weight of 314.54 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131469695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).