3-acetylbenzenesulfonyl fluoride

C8H7FO3S — CID 12821

IUPAC3-acetylbenzenesulfonyl fluoride
SMILESCC(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C8H7FO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3
InChIKeyNEVFJPDNDDMQGD-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.55
Rot. Bonds2

About 3-acetylbenzenesulfonyl fluoride

3-acetylbenzenesulfonyl fluoride (PubChem CID 12821) has the molecular formula C8H7FO3S and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-acetylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-acetylbenzenesulfonyl fluoride
PubChem CID12821
Molecular FormulaC8H7FO3S
Molecular Weight202.21 g/mol
Exact Mass202.01
IUPAC Name3-acetylbenzenesulfonyl fluoride
SMILESCC(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C8H7FO3S/c1-6(10)7-3-2-4-8(5-7)13(9,11)12/h2-5H,1H3
InChIKeyNEVFJPDNDDMQGD-UHFFFAOYSA-N
XLogP1.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Acetylbenzenesulphonamide
CID 74065
2-(Methylsulfonyl)acetophenone
CID 19457
4-Methylsulfonylacetophenone
CID 82529
4-Acetylbenzenesulfonyl chloride
CID 266418
Sodium 4-acetylbenzenesulphonate
CID 23668814
Benzoyl chloride, 3-(fluorosulfonyl)-
CID 67991
4-acetyl-N,N-dimethylbenzene-1-sulfonamide
CID 2064041
3'-(Trifluoromethylthio)acetophenone
CID 2777838
4-Acetylbenzenesulfonate
CID 5094382
Crotonophenone, 3'-fluorosulfonyl-4,4,4-trifluoro-3-trifluoromethyl-
CID 58157
3-Acetylbenzenesulfonyl chloride
CID 2756260
5-Acetyl-2-methylbenzene-1-sulfonamide
CID 12619797

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzenesulfonyl fluoride?
The IUPAC name of 3-acetylbenzenesulfonyl fluoride (CID 12821) is 3-acetylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-acetylbenzenesulfonyl fluoride?
The canonical SMILES for 3-acetylbenzenesulfonyl fluoride is CC(=O)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-acetylbenzenesulfonyl fluoride?
The InChIKey is NEVFJPDNDDMQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3S/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 fluoride?
3-acetylbenzenesulfonyl fluoride has a molecular weight of 202.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzenesulfonyl fluoride is sourced from PubChem (CID 12821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).