3,5-bis(methylsulfonyl)benzoyl chloride

C9H9ClO5S2 — CID 2761105

IUPAC3,5-bis(methylsulfonyl)benzoyl chloride
SMILESCS(=O)(=O)c1cc(C(=O)Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H9ClO5S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3
InChIKeyHVFOLOQLYMETFF-UHFFFAOYSA-N
MW296.75 g/mol
LogP0.87
Rot. Bonds3

About 3,5-bis(methylsulfonyl)benzoyl chloride

3,5-bis(methylsulfonyl)benzoyl chloride (PubChem CID 2761105) has the molecular formula C9H9ClO5S2 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3,5-bis(methylsulfonyl)benzoyl chloride.

Molecular Properties

Compound Name3,5-bis(methylsulfonyl)benzoyl chloride
PubChem CID2761105
Molecular FormulaC9H9ClO5S2
Molecular Weight296.75 g/mol
Exact Mass295.96
IUPAC Name3,5-bis(methylsulfonyl)benzoyl chloride
SMILESCS(=O)(=O)c1cc(C(=O)Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H9ClO5S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3
InChIKeyHVFOLOQLYMETFF-UHFFFAOYSA-N
XLogP0.87
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-bis(methylsulfonyl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methylsulfonyl)benzoyl chloride?
The IUPAC name of 3,5-bis(methylsulfonyl)benzoyl chloride (CID 2761105) is 3,5-bis(methylsulfonyl)benzoyl chloride.
What is the SMILES notation for 3,5-bis(methylsulfonyl)benzoyl chloride?
The canonical SMILES for 3,5-bis(methylsulfonyl)benzoyl chloride is CS(=O)(=O)c1cc(C(=O)Cl)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3,5-bis(methylsulfonyl)benzoyl chloride?
The InChIKey is HVFOLOQLYMETFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO5S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3.
What are the key properties of 3,5-bis(methylsulfonyl)benzoyl chloride?
3,5-bis(methylsulfonyl)benzoyl chloride has a molecular weight of 296.75 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methylsulfonyl)benzoyl chloride is sourced from PubChem (CID 2761105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).