1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene

C15H8Cl2F6O3S — CID 14772302

IUPAC1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H8Cl2F6O3S/c1-7-4-9(2-3-12(7)27(24,25)15(21,22)23)26-13-10(16)5-8(6-11(13)17)14(18,19)20/h2-6H,1H3
InChIKeyCWXDBDHQUJGVCK-UHFFFAOYSA-N
MW453.19 g/mol
LogP6.41
Rot. Bonds3

About 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene

1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene (PubChem CID 14772302) has the molecular formula C15H8Cl2F6O3S and a molecular weight of 453.19 g/mol. Its IUPAC name is 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene
PubChem CID14772302
Molecular FormulaC15H8Cl2F6O3S
Molecular Weight453.19 g/mol
Exact Mass451.95
IUPAC Name1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H8Cl2F6O3S/c1-7-4-9(2-3-12(7)27(24,25)15(21,22)23)26-13-10(16)5-8(6-11(13)17)14(18,19)20/h2-6H,1H3
InChIKeyCWXDBDHQUJGVCK-UHFFFAOYSA-N
XLogP6.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.19
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene (CID 14772302) is 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene is Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene?
The InChIKey is CWXDBDHQUJGVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6O3S/c1-7-4-9(2-3-12(7)27(24,25)15(21,22)23)26-13-10(16)5-8(6-11(13)17)14(18,19)20/h2-6H,1H3.
What are the key properties of 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene?
1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene has a molecular weight of 453.19 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[3-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 14772302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).