3-acetyl-4-methylbenzenesulfonyl chloride

C9H9ClO3S — CID 43118921

IUPAC3-acetyl-4-methylbenzenesulfonyl chloride
SMILESCC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C9H9ClO3S/c1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h3-5H,1-2H3
InChIKeyQPMOWRGOMJSUQJ-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.13
Rot. Bonds2

About 3-acetyl-4-methylbenzenesulfonyl chloride

3-acetyl-4-methylbenzenesulfonyl chloride (PubChem CID 43118921) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 3-acetyl-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-acetyl-4-methylbenzenesulfonyl chloride
PubChem CID43118921
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name3-acetyl-4-methylbenzenesulfonyl chloride
SMILESCC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C9H9ClO3S/c1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h3-5H,1-2H3
InChIKeyQPMOWRGOMJSUQJ-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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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-acetyl-4-methylbenzenesulfonyl chloride (CID 43118921) is 3-acetyl-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-acetyl-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-acetyl-4-methylbenzenesulfonyl chloride is CC(=O)c1cc(S(=O)(=O)Cl)ccc1C.
What is the InChIKey of 3-acetyl-4-methylbenzenesulfonyl chloride?
The InChIKey is QPMOWRGOMJSUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-6-3-4-8(14(10,12)13)5-9(6)7(2)11/h3-5H,1-2H3.
What are the key properties of 3-acetyl-4-methylbenzenesulfonyl chloride?
3-acetyl-4-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 3-acetyl-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 43118921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).