3-acetyl-2,5-difluorobenzenesulfonyl chloride

C8H5ClF2O3S — CID 43118897

IUPAC3-acetyl-2,5-difluorobenzenesulfonyl chloride
SMILESCC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C8H5ClF2O3S/c1-4(12)6-2-5(10)3-7(8(6)11)15(9,13)14/h2-3H,1H3
InChIKeyIXXAGHBGARVQEC-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.09
Rot. Bonds2

About 3-acetyl-2,5-difluorobenzenesulfonyl chloride

3-acetyl-2,5-difluorobenzenesulfonyl chloride (PubChem CID 43118897) has the molecular formula C8H5ClF2O3S and a molecular weight of 254.64 g/mol. Its IUPAC name is 3-acetyl-2,5-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-acetyl-2,5-difluorobenzenesulfonyl chloride
PubChem CID43118897
Molecular FormulaC8H5ClF2O3S
Molecular Weight254.64 g/mol
Exact Mass253.96
IUPAC Name3-acetyl-2,5-difluorobenzenesulfonyl chloride
SMILESCC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C8H5ClF2O3S/c1-4(12)6-2-5(10)3-7(8(6)11)15(9,13)14/h2-3H,1H3
InChIKeyIXXAGHBGARVQEC-UHFFFAOYSA-N
XLogP2.09
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2,5-difluorobenzenesulfonyl chloride?
The IUPAC name of 3-acetyl-2,5-difluorobenzenesulfonyl chloride (CID 43118897) is 3-acetyl-2,5-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-acetyl-2,5-difluorobenzenesulfonyl chloride?
The canonical SMILES for 3-acetyl-2,5-difluorobenzenesulfonyl chloride is CC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 3-acetyl-2,5-difluorobenzenesulfonyl chloride?
The InChIKey is IXXAGHBGARVQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O3S/c1-4(12)6-2-5(10)3-7(8(6)11)15(9,13)14/h2-3H,1H3.
What are the key properties of 3-acetyl-2,5-difluorobenzenesulfonyl chloride?
3-acetyl-2,5-difluorobenzenesulfonyl chloride has a molecular weight of 254.64 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2,5-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 43118897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).