2-(methylsulfonylmethyl)benzoyl chloride

C9H9ClO3S — CID 154112793

IUPAC2-(methylsulfonylmethyl)benzoyl chloride
SMILESCS(=O)(=O)Cc1ccccc1C(=O)Cl
InChIInChI=1S/C9H9ClO3S/c1-14(12,13)6-7-4-2-3-5-8(7)9(10)11/h2-5H,6H2,1H3
InChIKeyFALGIAMCBLLONC-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.61
Rot. Bonds3

About 2-(methylsulfonylmethyl)benzoyl chloride

2-(methylsulfonylmethyl)benzoyl chloride (PubChem CID 154112793) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)benzoyl chloride.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)benzoyl chloride
PubChem CID154112793
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name2-(methylsulfonylmethyl)benzoyl chloride
SMILESCS(=O)(=O)Cc1ccccc1C(=O)Cl
InChIInChI=1S/C9H9ClO3S/c1-14(12,13)6-7-4-2-3-5-8(7)9(10)11/h2-5H,6H2,1H3
InChIKeyFALGIAMCBLLONC-UHFFFAOYSA-N
XLogP1.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.61
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

2-(aminomethyl)benzoyl chloride
CID 82503183
2-(iodomethyl)benzoyl chloride
CID 89345303
2-(fluoromethyl)benzoyl chloride;dihydrochloride
CID 141117669
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035
3-(2-carbonochloridoylphenyl)propanoic acid
CID 45081979
2-ethylsulfonylbenzoyl chloride
CID 18978016
[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-[2-(methylsulfonylmethyl)phenyl]methanone
CID 125474467
[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
CID 11459156
(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926
2-[(2-ethylphenoxy)methyl]benzoyl chloride
CID 19755754
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol
CID 171862580

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)benzoyl chloride?
The IUPAC name of 2-(methylsulfonylmethyl)benzoyl chloride (CID 154112793) is 2-(methylsulfonylmethyl)benzoyl chloride.
What is the SMILES notation for 2-(methylsulfonylmethyl)benzoyl chloride?
The canonical SMILES for 2-(methylsulfonylmethyl)benzoyl chloride is CS(=O)(=O)Cc1ccccc1C(=O)Cl.
What is the InChIKey of 2-(methylsulfonylmethyl)benzoyl chloride?
The InChIKey is FALGIAMCBLLONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-14(12,13)6-7-4-2-3-5-8(7)9(10)11/h2-5H,6H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)benzoyl chloride?
2-(methylsulfonylmethyl)benzoyl chloride has a molecular weight of 232.69 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)benzoyl chloride is sourced from PubChem (CID 154112793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).