2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride

C7H5BrClNO4S — CID 131469701

IUPAC2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])cc(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C7H5BrClNO4S/c1-4-2-5(10(11)12)3-6(8)7(4)15(9,13)14/h2-3H,1H3
InChIKeyWOJOFWJHAZHWAF-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.59
Rot. Bonds2

About 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride

2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride (PubChem CID 131469701) has the molecular formula C7H5BrClNO4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride
PubChem CID131469701
Molecular FormulaC7H5BrClNO4S
Molecular Weight314.54 g/mol
Exact Mass312.88
IUPAC Name2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])cc(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C7H5BrClNO4S/c1-4-2-5(10(11)12)3-6(8)7(4)15(9,13)14/h2-3H,1H3
InChIKeyWOJOFWJHAZHWAF-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

2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
2,4-dibromo-6-methylbenzenesulfonyl chloride
CID 91678308
2-amino-6-methyl-4-nitrobenzenesulfonamide
CID 142791442
2,6-dimethyl-4-nitrobenzenesulfonohydrazide
CID 70663598
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2,6-dimethyl-4-nitrophenolate
CID 6993803
1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171013609
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
3-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969412
N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide
CID 2972028

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride (CID 131469701) is 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride is Cc1cc([N+](=O)[O-])cc(Br)c1S(=O)(=O)Cl.
What is the InChIKey of 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride?
The InChIKey is WOJOFWJHAZHWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO4S/c1-4-2-5(10(11)12)3-6(8)7(4)15(9,13)14/h2-3H,1H3.
What are the key properties of 2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride?
2-bromo-6-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-6-methyl-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131469701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).