4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride

C9H8BrClO3S — CID 10733840

IUPAC4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(Br)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C9H8BrClO3S/c1-5-3-7(10)8(15(2,13)14)4-6(5)9(11)12/h3-4H,1-2H3
InChIKeyALYIHDZFASIIDB-UHFFFAOYSA-N
MW311.58 g/mol
LogP2.54
Rot. Bonds2

About 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride

4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 10733840) has the molecular formula C9H8BrClO3S and a molecular weight of 311.58 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID10733840
Molecular FormulaC9H8BrClO3S
Molecular Weight311.58 g/mol
Exact Mass309.91
IUPAC Name4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(Br)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C9H8BrClO3S/c1-5-3-7(10)8(15(2,13)14)4-6(5)9(11)12/h3-4H,1-2H3
InChIKeyALYIHDZFASIIDB-UHFFFAOYSA-N
XLogP2.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride (CID 10733840) is 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride is Cc1cc(Br)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is ALYIHDZFASIIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3S/c1-5-3-7(10)8(15(2,13)14)4-6(5)9(11)12/h3-4H,1-2H3.
What are the key properties of 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride?
4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 311.58 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 10733840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).