4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

C57H56Cl4F6O5S2 — CID 158102388

IUPAC4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESC=S(=O)(CCCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CCOc1ccc(CCC(=O)C(F)(F)F)cc1.O=C(CCc1ccc(OCCSCCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C29H29Cl2F3O3S.C28H27Cl2F3O2S/c1-38(36,20-18-37-26-15-4-21(5-16-26)6-17-28(35)29(32,33)34)19-2-3-27(22-7-11-24(30)12-8-22)23-9-13-25(31)14-10-23;29-23-10-6-21(7-11-23)26(22-8-12-24(30)13-9-22)2-1-18-36-19-17-35-25-14-3-20(4-15-25)5-16-27(34)28(31,32)33/h4-5,7-16,27H,1-3,6,17-20H2;3-4,6-15,26H,1-2,5,16-19H2
InChIKeyFPKPWYJCERMAFN-UHFFFAOYSA-N
MW1141.00 g/mol
LogP16.55
Rot. Bonds26

About 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 158102388) has the molecular formula C57H56Cl4F6O5S2 and a molecular weight of 1141.00 g/mol. Its IUPAC name is 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
PubChem CID158102388
Molecular FormulaC57H56Cl4F6O5S2
Molecular Weight1141.00 g/mol
Exact Mass1138.22
IUPAC Name4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESC=S(=O)(CCCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CCOc1ccc(CCC(=O)C(F)(F)F)cc1.O=C(CCc1ccc(OCCSCCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C29H29Cl2F3O3S.C28H27Cl2F3O2S/c1-38(36,20-18-37-26-15-4-21(5-16-26)6-17-28(35)29(32,33)34)19-2-3-27(22-7-11-24(30)12-8-22)23-9-13-25(31)14-10-23;29-23-10-6-21(7-11-23)26(22-8-12-24(30)13-9-22)2-1-18-36-19-17-35-25-14-3-20(4-15-25)5-16-27(34)28(31,32)33/h4-5,7-16,27H,1-3,6,17-20H2;3-4,6-15,26H,1-2,5,16-19H2
InChIKeyFPKPWYJCERMAFN-UHFFFAOYSA-N
XLogP16.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.00
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one with MolForge

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Related Compounds

1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
[4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-yl] dihydrogen phosphate
CID 74012304
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 22949915
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 22949900
potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide
CID 158668854
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane
CID 90866728
actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid
CID 22949876
N-[(E)-4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
CID 11720839
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (CID 158102388) is 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is C=S(=O)(CCCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CCOc1ccc(CCC(=O)C(F)(F)F)cc1.O=C(CCc1ccc(OCCSCCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is FPKPWYJCERMAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F3O3S.C28H27Cl2F3O2S/c1-38(36,20-18-37-26-15-4-21(5-16-26)6-17-28(35)29(32,33)34)19-2-3-27(22-7-11-24(30)12-8-22)23-9-13-25(31)14-10-23;29-23-10-6-21(7-11-23)26(22-8-12-24(30)13-9-22)2-1-18-36-19-17-35-25-14-3-20(4-15-25)5-16-27(34)28(31,32)33/h4-5,7-16,27H,1-3,6,17-20H2;3-4,6-15,26H,1-2,5,16-19H2.
What are the key properties of 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 1141.00 g/mol, XLogP of 16.55, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 158102388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).