1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene

C20H14F12O4S2 — CID 87534092

IUPAC1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1cccc(SSc2cccc(OCC(F)(F)F)c2OCC(F)(F)F)c1OCC(F)(F)F
InChIInChI=1S/C20H14F12O4S2/c21-17(22,23)7-33-11-3-1-5-13(15(11)35-9-19(27,28)29)37-38-14-6-2-4-12(34-8-18(24,25)26)16(14)36-10-20(30,31)32/h1-6H,7-10H2
InChIKeyKRCLGBRKGZCKIJ-UHFFFAOYSA-N
MW610.44 g/mol
LogP8.25
Rot. Bonds11

About 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene

1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene (PubChem CID 87534092) has the molecular formula C20H14F12O4S2 and a molecular weight of 610.44 g/mol. Its IUPAC name is 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene
PubChem CID87534092
Molecular FormulaC20H14F12O4S2
Molecular Weight610.44 g/mol
Exact Mass610.01
IUPAC Name1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1cccc(SSc2cccc(OCC(F)(F)F)c2OCC(F)(F)F)c1OCC(F)(F)F
InChIInChI=1S/C20H14F12O4S2/c21-17(22,23)7-33-11-3-1-5-13(15(11)35-9-19(27,28)29)37-38-14-6-2-4-12(34-8-18(24,25)26)16(14)36-10-20(30,31)32/h1-6H,7-10H2
InChIKeyKRCLGBRKGZCKIJ-UHFFFAOYSA-N
XLogP8.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.44
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene (CID 87534092) is 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene is FC(F)(F)COc1cccc(SSc2cccc(OCC(F)(F)F)c2OCC(F)(F)F)c1OCC(F)(F)F.
What is the InChIKey of 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene?
The InChIKey is KRCLGBRKGZCKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F12O4S2/c21-17(22,23)7-33-11-3-1-5-13(15(11)35-9-19(27,28)29)37-38-14-6-2-4-12(34-8-18(24,25)26)16(14)36-10-20(30,31)32/h1-6H,7-10H2.
What are the key properties of 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene?
1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene has a molecular weight of 610.44 g/mol, XLogP of 8.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 87534092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).