1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene

C12H2F8S2 — CID 87179367

IUPAC1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene
SMILESFc1cc(SSc2cc(F)c(F)c(F)c2F)c(F)c(F)c1F
InChIInChI=1S/C12H2F8S2/c13-3-1-5(9(17)11(19)7(3)15)21-22-6-2-4(14)8(16)12(20)10(6)18/h1-2H
InChIKeyLKBLKVJLYUVBNY-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.60
Rot. Bonds3

About 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene

1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene (PubChem CID 87179367) has the molecular formula C12H2F8S2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene
PubChem CID87179367
Molecular FormulaC12H2F8S2
Molecular Weight362.27 g/mol
Exact Mass361.95
IUPAC Name1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene
SMILESFc1cc(SSc2cc(F)c(F)c(F)c2F)c(F)c(F)c1F
InChIInChI=1S/C12H2F8S2/c13-3-1-5(9(17)11(19)7(3)15)21-22-6-2-4(14)8(16)12(20)10(6)18/h1-2H
InChIKeyLKBLKVJLYUVBNY-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene?
The IUPAC name of 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene (CID 87179367) is 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene.
What is the SMILES notation for 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene?
The canonical SMILES for 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene is Fc1cc(SSc2cc(F)c(F)c(F)c2F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene?
The InChIKey is LKBLKVJLYUVBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F8S2/c13-3-1-5(9(17)11(19)7(3)15)21-22-6-2-4(14)8(16)12(20)10(6)18/h1-2H.
What are the key properties of 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene?
1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene has a molecular weight of 362.27 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoro-5-[(2,3,4,5-tetrafluorophenyl)disulfanyl]benzene is sourced from PubChem (CID 87179367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).