4-acetyl-2-methylbenzenesulfonyl chloride

C9H9ClO3S — CID 146613857

IUPAC4-acetyl-2-methylbenzenesulfonyl chloride
SMILESCC(=O)c1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C9H9ClO3S/c1-6-5-8(7(2)11)3-4-9(6)14(10,12)13/h3-5H,1-2H3
InChIKeyKUPGNSVQPBYAMK-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.13
Rot. Bonds2

About 4-acetyl-2-methylbenzenesulfonyl chloride

4-acetyl-2-methylbenzenesulfonyl chloride (PubChem CID 146613857) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 4-acetyl-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-acetyl-2-methylbenzenesulfonyl chloride
PubChem CID146613857
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name4-acetyl-2-methylbenzenesulfonyl chloride
SMILESCC(=O)c1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C9H9ClO3S/c1-6-5-8(7(2)11)3-4-9(6)14(10,12)13/h3-5H,1-2H3
InChIKeyKUPGNSVQPBYAMK-UHFFFAOYSA-N
XLogP2.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-carbamoyl-2-methylbenzenesulfonyl chloride
CID 15922007
sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
CID 22351930
4-(4-chlorosulfonyl-3-methylphenyl)-2-methylbenzenesulfonyl chloride
CID 23452824
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
6-acetyl-1-benzothiophene-3-sulfonyl chloride
CID 116646216
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
CID 47003472
4-(chloromethyl)-2-methylbenzenesulfonyl chloride
CID 83272073
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
5-carbamoyl-2,3-dimethylbenzenesulfonyl chloride
CID 65368231

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-acetyl-2-methylbenzenesulfonyl chloride (CID 146613857) is 4-acetyl-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-acetyl-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-acetyl-2-methylbenzenesulfonyl chloride is CC(=O)c1ccc(S(=O)(=O)Cl)c(C)c1.
What is the InChIKey of 4-acetyl-2-methylbenzenesulfonyl chloride?
The InChIKey is KUPGNSVQPBYAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-6-5-8(7(2)11)3-4-9(6)14(10,12)13/h3-5H,1-2H3.
What are the key properties of 4-acetyl-2-methylbenzenesulfonyl chloride?
4-acetyl-2-methylbenzenesulfonyl chloride has a molecular weight of 232.69 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 146613857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).