2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene

C26H16F6O2S2 — CID 87179813

IUPAC2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(SSc2cccc(C(F)(F)F)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C26H16F6O2S2/c27-25(28,29)19-13-7-15-21(23(19)33-17-9-3-1-4-10-17)35-36-22-16-8-14-20(26(30,31)32)24(22)34-18-11-5-2-6-12-18/h1-16H
InChIKeyINGVBYOWVBZURV-UHFFFAOYSA-N
MW538.53 g/mol
LogP10.11
Rot. Bonds7

About 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene

2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene (PubChem CID 87179813) has the molecular formula C26H16F6O2S2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene
PubChem CID87179813
Molecular FormulaC26H16F6O2S2
Molecular Weight538.53 g/mol
Exact Mass538.05
IUPAC Name2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(SSc2cccc(C(F)(F)F)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C26H16F6O2S2/c27-25(28,29)19-13-7-15-21(23(19)33-17-9-3-1-4-10-17)35-36-22-16-8-14-20(26(30,31)32)24(22)34-18-11-5-2-6-12-18/h1-16H
InChIKeyINGVBYOWVBZURV-UHFFFAOYSA-N
XLogP10.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene (CID 87179813) is 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene is FC(F)(F)c1cccc(SSc2cccc(C(F)(F)F)c2Oc2ccccc2)c1Oc1ccccc1.
What is the InChIKey of 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene?
The InChIKey is INGVBYOWVBZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O2S2/c27-25(28,29)19-13-7-15-21(23(19)33-17-9-3-1-4-10-17)35-36-22-16-8-14-20(26(30,31)32)24(22)34-18-11-5-2-6-12-18/h1-16H.
What are the key properties of 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene?
2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene has a molecular weight of 538.53 g/mol, XLogP of 10.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[[2-phenoxy-3-(trifluoromethyl)phenyl]disulfanyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 87179813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).