4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

C28H27Cl2F3O2S — CID 18475001

IUPAC4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESCCCC(SCCOc1ccc(CCC(=O)C(F)(F)F)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2F3O2S/c1-2-17-27(21-6-10-23(29)11-7-21,22-8-12-24(30)13-9-22)36-19-18-35-25-14-3-20(4-15-25)5-16-26(34)28(31,32)33/h3-4,6-15H,2,5,16-19H2,1H3
InChIKeyATFTZYGHMDGDJD-UHFFFAOYSA-N
MW555.49 g/mol
LogP8.91
Rot. Bonds12

About 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 18475001) has the molecular formula C28H27Cl2F3O2S and a molecular weight of 555.49 g/mol. Its IUPAC name is 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
PubChem CID18475001
Molecular FormulaC28H27Cl2F3O2S
Molecular Weight555.49 g/mol
Exact Mass554.11
IUPAC Name4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESCCCC(SCCOc1ccc(CCC(=O)C(F)(F)F)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2F3O2S/c1-2-17-27(21-6-10-23(29)11-7-21,22-8-12-24(30)13-9-22)36-19-18-35-25-14-3-20(4-15-25)5-16-26(34)28(31,32)33/h3-4,6-15H,2,5,16-19H2,1H3
InChIKeyATFTZYGHMDGDJD-UHFFFAOYSA-N
XLogP8.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (CID 18475001) is 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is CCCC(SCCOc1ccc(CCC(=O)C(F)(F)F)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is ATFTZYGHMDGDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3O2S/c1-2-17-27(21-6-10-23(29)11-7-21,22-8-12-24(30)13-9-22)36-19-18-35-25-14-3-20(4-15-25)5-16-26(34)28(31,32)33/h3-4,6-15H,2,5,16-19H2,1H3.
What are the key properties of 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 555.49 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1,1-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 18475001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).