[4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate

C41H32F14N2O8S2 — CID 126494408

IUPAC[4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate
SMILESO=C(OCCC(F)(F)C(F)(F)SON=C(c1ccc(OCCCOc2ccc(C(=NOSC(F)(F)C(F)(F)CCOC(=O)c3ccccc3)C(F)(F)F)cc2)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C41H32F14N2O8S2/c42-36(43,20-24-62-34(58)28-8-3-1-4-9-28)40(52,53)66-64-56-32(38(46,47)48)26-12-16-30(17-13-26)60-22-7-23-61-31-18-14-27(15-19-31)33(39(49,50)51)57-65-67-41(54,55)37(44,45)21-25-63-35(59)29-10-5-2-6-11-29/h1-6,8-19H,7,20-25H2
InChIKeyNKMGOMWSNRNEBG-UHFFFAOYSA-N
MW1010.82 g/mol
LogP12.35
Rot. Bonds24

About [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate

[4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate (PubChem CID 126494408) has the molecular formula C41H32F14N2O8S2 and a molecular weight of 1010.82 g/mol. Its IUPAC name is [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate.

Molecular Properties

Compound Name[4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate
PubChem CID126494408
Molecular FormulaC41H32F14N2O8S2
Molecular Weight1010.82 g/mol
Exact Mass1010.14
IUPAC Name[4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate
SMILESO=C(OCCC(F)(F)C(F)(F)SON=C(c1ccc(OCCCOc2ccc(C(=NOSC(F)(F)C(F)(F)CCOC(=O)c3ccccc3)C(F)(F)F)cc2)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C41H32F14N2O8S2/c42-36(43,20-24-62-34(58)28-8-3-1-4-9-28)40(52,53)66-64-56-32(38(46,47)48)26-12-16-30(17-13-26)60-22-7-23-61-31-18-14-27(15-19-31)33(39(49,50)51)57-65-67-41(54,55)37(44,45)21-25-63-35(59)29-10-5-2-6-11-29/h1-6,8-19H,7,20-25H2
InChIKeyNKMGOMWSNRNEBG-UHFFFAOYSA-N
XLogP12.35
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.82
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate?
The IUPAC name of [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate (CID 126494408) is [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate.
What is the SMILES notation for [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate?
The canonical SMILES for [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate is O=C(OCCC(F)(F)C(F)(F)SON=C(c1ccc(OCCCOc2ccc(C(=NOSC(F)(F)C(F)(F)CCOC(=O)c3ccccc3)C(F)(F)F)cc2)cc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate?
The InChIKey is NKMGOMWSNRNEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F14N2O8S2/c42-36(43,20-24-62-34(58)28-8-3-1-4-9-28)40(52,53)66-64-56-32(38(46,47)48)26-12-16-30(17-13-26)60-22-7-23-61-31-18-14-27(15-19-31)33(39(49,50)51)57-65-67-41(54,55)37(44,45)21-25-63-35(59)29-10-5-2-6-11-29/h1-6,8-19H,7,20-25H2.
What are the key properties of [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate?
[4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate has a molecular weight of 1010.82 g/mol, XLogP of 12.35, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[4-[3-[4-[N-(4-benzoyloxy-1,1,2,2-tetrafluorobutyl)sulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino]oxysulfanyl-3,3,4,4-tetrafluorobutyl] benzoate is sourced from PubChem (CID 126494408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).