2-chloro-4-methylsulfonylbenzoyl chloride

C8H6Cl2O3S — CID 11128804

IUPAC2-chloro-4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O3S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3
InChIKeyCLCPHXRHYYEUME-UHFFFAOYSA-N
MW253.11 g/mol
LogP2.12
Rot. Bonds2

About 2-chloro-4-methylsulfonylbenzoyl chloride

2-chloro-4-methylsulfonylbenzoyl chloride (PubChem CID 11128804) has the molecular formula C8H6Cl2O3S and a molecular weight of 253.11 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-methylsulfonylbenzoyl chloride
PubChem CID11128804
Molecular FormulaC8H6Cl2O3S
Molecular Weight253.11 g/mol
Exact Mass251.94
IUPAC Name2-chloro-4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O3S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3
InChIKeyCLCPHXRHYYEUME-UHFFFAOYSA-N
XLogP2.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 52.12
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 2-chloro-4-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-chloro-4-methylsulfonylbenzoyl chloride (CID 11128804) is 2-chloro-4-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-chloro-4-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-chloro-4-methylsulfonylbenzoyl chloride is CS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylsulfonylbenzoyl chloride?
The InChIKey is CLCPHXRHYYEUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3.
What are the key properties of 2-chloro-4-methylsulfonylbenzoyl chloride?
2-chloro-4-methylsulfonylbenzoyl chloride has a molecular weight of 253.11 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 11128804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).