1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene

C15H12ClF3O3S2 — CID 2820857

IUPAC1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene
SMILESO=S(=O)(CCSc1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12ClF3O3S2/c16-11-1-5-13(6-2-11)23-9-10-24(20,21)14-7-3-12(4-8-14)22-15(17,18)19/h1-8H,9-10H2
InChIKeyWQSYDHYOWMTUKP-UHFFFAOYSA-N
MW396.84 g/mol
LogP4.80
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene

1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene (PubChem CID 2820857) has the molecular formula C15H12ClF3O3S2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene
PubChem CID2820857
Molecular FormulaC15H12ClF3O3S2
Molecular Weight396.84 g/mol
Exact Mass395.99
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene
SMILESO=S(=O)(CCSc1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12ClF3O3S2/c16-11-1-5-13(6-2-11)23-9-10-24(20,21)14-7-3-12(4-8-14)22-15(17,18)19/h1-8H,9-10H2
InChIKeyWQSYDHYOWMTUKP-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene (CID 2820857) is 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene is O=S(=O)(CCSc1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene?
The InChIKey is WQSYDHYOWMTUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O3S2/c16-11-1-5-13(6-2-11)23-9-10-24(20,21)14-7-3-12(4-8-14)22-15(17,18)19/h1-8H,9-10H2.
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene?
1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene has a molecular weight of 396.84 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 2820857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).