3-acetylbenzenesulfonyl chloride

C8H7ClO3S — CID 2756260

IUPAC3-acetylbenzenesulfonyl chloride
SMILESCC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H7ClO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3
InChIKeyCGMBNEIGZOCPPP-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.82
Rot. Bonds2

About 3-acetylbenzenesulfonyl chloride

3-acetylbenzenesulfonyl chloride (PubChem CID 2756260) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 3-acetylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-acetylbenzenesulfonyl chloride
PubChem CID2756260
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name3-acetylbenzenesulfonyl chloride
SMILESCC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H7ClO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3
InChIKeyCGMBNEIGZOCPPP-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzenesulfonyl chloride?
The IUPAC name of 3-acetylbenzenesulfonyl chloride (CID 2756260) is 3-acetylbenzenesulfonyl chloride.
What is the SMILES notation for 3-acetylbenzenesulfonyl chloride?
The canonical SMILES for 3-acetylbenzenesulfonyl chloride is CC(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-acetylbenzenesulfonyl chloride?
The InChIKey is CGMBNEIGZOCPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3.
What are the key properties of 3-acetylbenzenesulfonyl chloride?
3-acetylbenzenesulfonyl chloride has a molecular weight of 218.66 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzenesulfonyl chloride is sourced from PubChem (CID 2756260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).