3-methylsulfonylbenzoyl chloride

C8H7ClO3S — CID 22137839

IUPAC3-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
InChIKeyBHKRMQZNFPIGNQ-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.47
Rot. Bonds2

About 3-methylsulfonylbenzoyl chloride

3-methylsulfonylbenzoyl chloride (PubChem CID 22137839) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 3-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name3-methylsulfonylbenzoyl chloride
PubChem CID22137839
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name3-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
InChIKeyBHKRMQZNFPIGNQ-UHFFFAOYSA-N
XLogP1.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.47
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-methylsulfonylbenzoyl chloride?
The IUPAC name of 3-methylsulfonylbenzoyl chloride (CID 22137839) is 3-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 3-methylsulfonylbenzoyl chloride?
The canonical SMILES for 3-methylsulfonylbenzoyl chloride is CS(=O)(=O)c1cccc(C(=O)Cl)c1.
What is the InChIKey of 3-methylsulfonylbenzoyl chloride?
The InChIKey is BHKRMQZNFPIGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3.
What are the key properties of 3-methylsulfonylbenzoyl chloride?
3-methylsulfonylbenzoyl chloride has a molecular weight of 218.66 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 22137839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).