[4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane

C19H16F5NO3S2 — CID 141122303

IUPAC[4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane
SMILESO=S(=O)(Cc1coc(/C=C/c2ccc(S(F)(F)(F)(F)CF)cc2)n1)c1ccccc1
InChIInChI=1S/C19H16F5NO3S2/c20-14-30(21,22,23,24)18-9-6-15(7-10-18)8-11-19-25-16(12-28-19)13-29(26,27)17-4-2-1-3-5-17/h1-12H,13-14H2/b11-8+
InChIKeyQRHFSRQOJPYIDH-DHZHZOJOSA-N
MW465.47 g/mol
LogP6.52
Rot. Bonds7

About [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane

[4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane (PubChem CID 141122303) has the molecular formula C19H16F5NO3S2 and a molecular weight of 465.47 g/mol. Its IUPAC name is [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane.

Molecular Properties

Compound Name[4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane
PubChem CID141122303
Molecular FormulaC19H16F5NO3S2
Molecular Weight465.47 g/mol
Exact Mass465.05
IUPAC Name[4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane
SMILESO=S(=O)(Cc1coc(/C=C/c2ccc(S(F)(F)(F)(F)CF)cc2)n1)c1ccccc1
InChIInChI=1S/C19H16F5NO3S2/c20-14-30(21,22,23,24)18-9-6-15(7-10-18)8-11-19-25-16(12-28-19)13-29(26,27)17-4-2-1-3-5-17/h1-12H,13-14H2/b11-8+
InChIKeyQRHFSRQOJPYIDH-DHZHZOJOSA-N
XLogP6.52
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane?
The IUPAC name of [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane (CID 141122303) is [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane.
What is the SMILES notation for [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane?
The canonical SMILES for [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane is O=S(=O)(Cc1coc(/C=C/c2ccc(S(F)(F)(F)(F)CF)cc2)n1)c1ccccc1.
What is the InChIKey of [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane?
The InChIKey is QRHFSRQOJPYIDH-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16F5NO3S2/c20-14-30(21,22,23,24)18-9-6-15(7-10-18)8-11-19-25-16(12-28-19)13-29(26,27)17-4-2-1-3-5-17/h1-12H,13-14H2/b11-8+.
What are the key properties of [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane?
[4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane has a molecular weight of 465.47 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-(benzenesulfonylmethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]-tetrafluoro-(fluoromethyl)-λ6-sulfane is sourced from PubChem (CID 141122303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).