4-(Methanesulfonyl)benzoyl chloride

C8H7ClO3S — CID 11276013

IUPAC4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)C1=CC=C(C=C1)C(=O)Cl
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKeyIPEIDGXNXFPGBG-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.70
Rot. Bonds2

About 4-(Methanesulfonyl)benzoyl chloride

4-(Methanesulfonyl)benzoyl chloride (PubChem CID 11276013) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 4-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-(Methanesulfonyl)benzoyl chloride
PubChem CID11276013
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name4-methylsulfonylbenzoyl chloride
SMILESCS(=O)(=O)C1=CC=C(C=C1)C(=O)Cl
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKeyIPEIDGXNXFPGBG-UHFFFAOYSA-N
XLogP1.70
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity283

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoyl chloride, 3-(chlorosulfonyl)-
CID 77671
4-(Methylsulfonyl)benzaldehyde
CID 220376
Substituted chalcone, 5p
CID 8446625
4-Methylsulfonylacetophenone
CID 82529
4-(Fluorosulfonyl)benzoyl chloride
CID 97628
4-Acetylbenzenesulfonyl chloride
CID 266418
Benzoyl chloride, 2-(methylsulfonyl)-4-(trifluoromethyl)-
CID 11808291
Benzoyl chloride, 3-(fluorosulfonyl)-
CID 67991
4-(N,N-dimethylsulfamoyl)benzoyl chloride
CID 4736794
4-(Methylthio)benzoyl chloride
CID 74042
p-(Methylsulphinyl)benzaldehyde
CID 3015943
4-Chloro-4'-(methylsulphonyl)benzophenone
CID 11748443

Frequently Asked Questions

What is the IUPAC name of 4-(Methanesulfonyl)benzoyl chloride?
The IUPAC name of 4-(Methanesulfonyl)benzoyl chloride (CID 11276013) is 4-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-(Methanesulfonyl)benzoyl chloride?
The canonical SMILES for 4-(Methanesulfonyl)benzoyl chloride is CS(=O)(=O)C1=CC=C(C=C1)C(=O)Cl.
What is the InChIKey of 4-(Methanesulfonyl)benzoyl chloride?
The InChIKey is IPEIDGXNXFPGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3.
What are the key properties of 4-(Methanesulfonyl)benzoyl chloride?
4-(Methanesulfonyl)benzoyl chloride has a molecular weight of 218.66 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(Methanesulfonyl)benzoyl chloride is sourced from PubChem (CID 11276013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).