2,3-dichloro-4-methylsulfonylbenzoyl chloride

C8H5Cl3O3S — CID 15275232

IUPAC2,3-dichloro-4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O3S/c1-15(13,14)5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3
InChIKeyBPRUBUOXAPNVLG-UHFFFAOYSA-N
MW287.55 g/mol
LogP2.78
Rot. Bonds2

About 2,3-dichloro-4-methylsulfonylbenzoyl chloride

2,3-dichloro-4-methylsulfonylbenzoyl chloride (PubChem CID 15275232) has the molecular formula C8H5Cl3O3S and a molecular weight of 287.55 g/mol. Its IUPAC name is 2,3-dichloro-4-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2,3-dichloro-4-methylsulfonylbenzoyl chloride
PubChem CID15275232
Molecular FormulaC8H5Cl3O3S
Molecular Weight287.55 g/mol
Exact Mass285.90
IUPAC Name2,3-dichloro-4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O3S/c1-15(13,14)5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3
InChIKeyBPRUBUOXAPNVLG-UHFFFAOYSA-N
XLogP2.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.55
LogP ≤ 52.78
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 2,3-dichloro-4-methylsulfonylbenzoyl chloride?
The IUPAC name of 2,3-dichloro-4-methylsulfonylbenzoyl chloride (CID 15275232) is 2,3-dichloro-4-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2,3-dichloro-4-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2,3-dichloro-4-methylsulfonylbenzoyl chloride is CS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-methylsulfonylbenzoyl chloride?
The InChIKey is BPRUBUOXAPNVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O3S/c1-15(13,14)5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3.
What are the key properties of 2,3-dichloro-4-methylsulfonylbenzoyl chloride?
2,3-dichloro-4-methylsulfonylbenzoyl chloride has a molecular weight of 287.55 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 15275232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).