(2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate

C15H10Cl2F2O4S — CID 2499505

IUPAC(2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H10Cl2F2O4S/c16-12-2-1-3-13(17)11(12)8-23-14(20)9-4-6-10(7-5-9)24(21,22)15(18)19/h1-7,15H,8H2
InChIKeyIQFPUDRJRGJJQJ-UHFFFAOYSA-N
MW395.21 g/mol
LogP4.35
Rot. Bonds5

About (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate

(2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499505) has the molecular formula C15H10Cl2F2O4S and a molecular weight of 395.21 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499505
Molecular FormulaC15H10Cl2F2O4S
Molecular Weight395.21 g/mol
Exact Mass393.96
IUPAC Name(2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H10Cl2F2O4S/c16-12-2-1-3-13(17)11(12)8-23-14(20)9-4-6-10(7-5-9)24(21,22)15(18)19/h1-7,15H,8H2
InChIKeyIQFPUDRJRGJJQJ-UHFFFAOYSA-N
XLogP4.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 2499505) is (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate is O=C(OCc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is IQFPUDRJRGJJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F2O4S/c16-12-2-1-3-13(17)11(12)8-23-14(20)9-4-6-10(7-5-9)24(21,22)15(18)19/h1-7,15H,8H2.
What are the key properties of (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
(2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 395.21 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).