1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene

C26H16F6O2S2 — CID 87179812

IUPAC1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene
SMILESCc1c(F)c(F)c(F)c(SSc2c(F)c(F)c(F)c(C)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C26H16F6O2S2/c1-13-17(27)19(29)21(31)25(23(13)33-15-9-5-3-6-10-15)35-36-26-22(32)20(30)18(28)14(2)24(26)34-16-11-7-4-8-12-16/h3-12H,1-2H3
InChIKeyAMGITKATHNKZQU-UHFFFAOYSA-N
MW538.53 g/mol
LogP9.52
Rot. Bonds7

About 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene

1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene (PubChem CID 87179812) has the molecular formula C26H16F6O2S2 and a molecular weight of 538.53 g/mol. Its IUPAC name is 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene
PubChem CID87179812
Molecular FormulaC26H16F6O2S2
Molecular Weight538.53 g/mol
Exact Mass538.05
IUPAC Name1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene
SMILESCc1c(F)c(F)c(F)c(SSc2c(F)c(F)c(F)c(C)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C26H16F6O2S2/c1-13-17(27)19(29)21(31)25(23(13)33-15-9-5-3-6-10-15)35-36-26-22(32)20(30)18(28)14(2)24(26)34-16-11-7-4-8-12-16/h3-12H,1-2H3
InChIKeyAMGITKATHNKZQU-UHFFFAOYSA-N
XLogP9.52
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 ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene?
The IUPAC name of 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene (CID 87179812) is 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene is Cc1c(F)c(F)c(F)c(SSc2c(F)c(F)c(F)c(C)c2Oc2ccccc2)c1Oc1ccccc1.
What is the InChIKey of 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene?
The InChIKey is AMGITKATHNKZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O2S2/c1-13-17(27)19(29)21(31)25(23(13)33-15-9-5-3-6-10-15)35-36-26-22(32)20(30)18(28)14(2)24(26)34-16-11-7-4-8-12-16/h3-12H,1-2H3.
What are the key properties of 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene?
1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene has a molecular weight of 538.53 g/mol, XLogP of 9.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-4-methyl-5-phenoxy-6-[(2,3,4-trifluoro-5-methyl-6-phenoxyphenyl)disulfanyl]benzene is sourced from PubChem (CID 87179812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).