1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone

C10H10F2O4S — CID 47002524

IUPAC1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H10F2O4S/c1-6(13)7-3-4-9(8(5-7)16-2)17(14,15)10(11)12/h3-5,10H,1-2H3
InChIKeyZKDJXUXDVGZLKH-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.89
Rot. Bonds4

About 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone

1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone (PubChem CID 47002524) has the molecular formula C10H10F2O4S and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone
PubChem CID47002524
Molecular FormulaC10H10F2O4S
Molecular Weight264.25 g/mol
Exact Mass264.03
IUPAC Name1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H10F2O4S/c1-6(13)7-3-4-9(8(5-7)16-2)17(14,15)10(11)12/h3-5,10H,1-2H3
InChIKeyZKDJXUXDVGZLKH-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone (CID 47002524) is 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1S(=O)(=O)C(F)F.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone?
The InChIKey is ZKDJXUXDVGZLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4S/c1-6(13)7-3-4-9(8(5-7)16-2)17(14,15)10(11)12/h3-5,10H,1-2H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone?
1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone has a molecular weight of 264.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]ethanone is sourced from PubChem (CID 47002524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).