[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C16H10F4O5S — CID 7679752

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10F4O5S/c17-12-6-3-10(7-13(12)18)14(21)8-25-15(22)9-1-4-11(5-2-9)26(23,24)16(19)20/h1-7,16H,8H2
InChIKeyAGSVUWIDIQCYGL-UHFFFAOYSA-N
MW390.31 g/mol
LogP3.00
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7679752) has the molecular formula C16H10F4O5S and a molecular weight of 390.31 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7679752
Molecular FormulaC16H10F4O5S
Molecular Weight390.31 g/mol
Exact Mass390.02
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10F4O5S/c17-12-6-3-10(7-13(12)18)14(21)8-25-15(22)9-1-4-11(5-2-9)26(23,24)16(19)20/h1-7,16H,8H2
InChIKeyAGSVUWIDIQCYGL-UHFFFAOYSA-N
XLogP3.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 7679752) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is AGSVUWIDIQCYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O5S/c17-12-6-3-10(7-13(12)18)14(21)8-25-15(22)9-1-4-11(5-2-9)26(23,24)16(19)20/h1-7,16H,8H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 390.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7679752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).