pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane

C23H21F5N4O3S2 — CID 11387413

IUPACpentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
SMILESO=S(CCn1ccnn1)Cc1ccc(OCc2coc(/C=C/c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C23H21F5N4O3S2/c24-37(25,26,27,28)22-8-3-18(4-9-22)5-10-23-30-20(16-35-23)15-34-21-6-1-19(2-7-21)17-36(33)14-13-32-12-11-29-31-32/h1-12,16H,13-15,17H2/b10-5+
InChIKeyXKHINUFTHJAIKZ-BJMVGYQFSA-N
MW560.57 g/mol
LogP6.62
Rot. Bonds11

About pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane

pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane (PubChem CID 11387413) has the molecular formula C23H21F5N4O3S2 and a molecular weight of 560.57 g/mol. Its IUPAC name is pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
PubChem CID11387413
Molecular FormulaC23H21F5N4O3S2
Molecular Weight560.57 g/mol
Exact Mass560.10
IUPAC Namepentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
SMILESO=S(CCn1ccnn1)Cc1ccc(OCc2coc(/C=C/c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C23H21F5N4O3S2/c24-37(25,26,27,28)22-8-3-18(4-9-22)5-10-23-30-20(16-35-23)15-34-21-6-1-19(2-7-21)17-36(33)14-13-32-12-11-29-31-32/h1-12,16H,13-15,17H2/b10-5+
InChIKeyXKHINUFTHJAIKZ-BJMVGYQFSA-N
XLogP6.62
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane?
The IUPAC name of pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane (CID 11387413) is pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane.
What is the SMILES notation for pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane?
The canonical SMILES for pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane is O=S(CCn1ccnn1)Cc1ccc(OCc2coc(/C=C/c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1.
What is the InChIKey of pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane?
The InChIKey is XKHINUFTHJAIKZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H21F5N4O3S2/c24-37(25,26,27,28)22-8-3-18(4-9-22)5-10-23-30-20(16-35-23)15-34-21-6-1-19(2-7-21)17-36(33)14-13-32-12-11-29-31-32/h1-12,16H,13-15,17H2/b10-5+.
What are the key properties of pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane?
pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane has a molecular weight of 560.57 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane is sourced from PubChem (CID 11387413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).