3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride

C8H5BrCl2O3S — CID 116739996

IUPAC3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
SMILESCc1c(Br)cc(S(=O)(=O)Cl)cc1C(=O)Cl
InChIInChI=1S/C8H5BrCl2O3S/c1-4-6(8(10)12)2-5(3-7(4)9)15(11,13)14/h2-3H,1H3
InChIKeyYABLEQFARWURGU-UHFFFAOYSA-N
MW332.00 g/mol
LogP3.06
Rot. Bonds2

About 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride

3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride (PubChem CID 116739996) has the molecular formula C8H5BrCl2O3S and a molecular weight of 332.00 g/mol. Its IUPAC name is 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride.

Molecular Properties

Compound Name3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
PubChem CID116739996
Molecular FormulaC8H5BrCl2O3S
Molecular Weight332.00 g/mol
Exact Mass329.85
IUPAC Name3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride
SMILESCc1c(Br)cc(S(=O)(=O)Cl)cc1C(=O)Cl
InChIInChI=1S/C8H5BrCl2O3S/c1-4-6(8(10)12)2-5(3-7(4)9)15(11,13)14/h2-3H,1H3
InChIKeyYABLEQFARWURGU-UHFFFAOYSA-N
XLogP3.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.00
LogP ≤ 53.06
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 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride?
The IUPAC name of 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride (CID 116739996) is 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride.
What is the SMILES notation for 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride?
The canonical SMILES for 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride is Cc1c(Br)cc(S(=O)(=O)Cl)cc1C(=O)Cl.
What is the InChIKey of 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride?
The InChIKey is YABLEQFARWURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2O3S/c1-4-6(8(10)12)2-5(3-7(4)9)15(11,13)14/h2-3H,1H3.
What are the key properties of 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride?
3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride has a molecular weight of 332.00 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chlorosulfonyl-2-methylbenzoyl chloride is sourced from PubChem (CID 116739996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).