[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C17H14F2O6S — CID 7679711

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H14F2O6S/c1-24-15-5-3-2-4-13(15)14(20)10-25-16(21)11-6-8-12(9-7-11)26(22,23)17(18)19/h2-9,17H,10H2,1H3
InChIKeyMTNBWZGGAIHPTB-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.73
Rot. Bonds7

About [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 7679711) has the molecular formula C17H14F2O6S and a molecular weight of 384.36 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID7679711
Molecular FormulaC17H14F2O6S
Molecular Weight384.36 g/mol
Exact Mass384.05
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H14F2O6S/c1-24-15-5-3-2-4-13(15)14(20)10-25-16(21)11-6-8-12(9-7-11)26(22,23)17(18)19/h2-9,17H,10H2,1H3
InChIKeyMTNBWZGGAIHPTB-UHFFFAOYSA-N
XLogP2.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2665366
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195526
(3,4-dimethoxyphenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9096959
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
4-(difluoromethylsulfonyl)-N'-[2-(2-methoxyphenoxy)acetyl]benzohydrazide
CID 8696693
[2-(2-methoxyphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 31689453
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 7679711) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is COc1ccccc1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is MTNBWZGGAIHPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O6S/c1-24-15-5-3-2-4-13(15)14(20)10-25-16(21)11-6-8-12(9-7-11)26(22,23)17(18)19/h2-9,17H,10H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 384.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 7679711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).