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

C7H5BrClNO4S — CID 131469700

IUPAC3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)ccc([N+](=O)[O-])c1Br
InChIInChI=1S/C7H5BrClNO4S/c1-4-6(15(9,13)14)3-2-5(7(4)8)10(11)12/h2-3H,1H3
InChIKeyXZZZADINDKVYDZ-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.59
Rot. Bonds2

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

3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride (PubChem CID 131469700) has the molecular formula C7H5BrClNO4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
PubChem CID131469700
Molecular FormulaC7H5BrClNO4S
Molecular Weight314.54 g/mol
Exact Mass312.88
IUPAC Name3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
SMILESCc1c(S(=O)(=O)Cl)ccc([N+](=O)[O-])c1Br
InChIInChI=1S/C7H5BrClNO4S/c1-4-6(15(9,13)14)3-2-5(7(4)8)10(11)12/h2-3H,1H3
InChIKeyXZZZADINDKVYDZ-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-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
CID 131469695
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
3-bromo-1-(difluoromethyl)-2-methyl-4-nitrobenzene
CID 130936464
2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 171000383
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 172969877
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
2-chloro-4-methyl-3-nitrobenzenesulfonyl chloride
CID 13307118

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride (CID 131469700) is 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride is Cc1c(S(=O)(=O)Cl)ccc([N+](=O)[O-])c1Br.
What is the InChIKey of 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride?
The InChIKey is XZZZADINDKVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO4S/c1-4-6(15(9,13)14)3-2-5(7(4)8)10(11)12/h2-3H,1H3.
What are the key properties of 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride?
3-bromo-2-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 3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131469700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).