1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene

C30H36F4O3S — CID 145144487

IUPAC1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene
SMILESOOSc1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O3S/c31-24-26(33)30(38-37-35)27(34)25(32)29(24)36-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20,35H,1-15H2
InChIKeyJVTCZOUIKKWHAL-UHFFFAOYSA-N
MW552.67 g/mol
LogP10.68
Rot. Bonds7

About 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene

1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene (PubChem CID 145144487) has the molecular formula C30H36F4O3S and a molecular weight of 552.67 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene
PubChem CID145144487
Molecular FormulaC30H36F4O3S
Molecular Weight552.67 g/mol
Exact Mass552.23
IUPAC Name1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene
SMILESOOSc1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C30H36F4O3S/c31-24-26(33)30(38-37-35)27(34)25(32)29(24)36-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20,35H,1-15H2
InChIKeyJVTCZOUIKKWHAL-UHFFFAOYSA-N
XLogP10.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene (CID 145144487) is 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene is OOSc1c(F)c(F)c(Oc2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene?
The InChIKey is JVTCZOUIKKWHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O3S/c31-24-26(33)30(38-37-35)27(34)25(32)29(24)36-28-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(28)20-14-8-3-9-15-20/h16-20,35H,1-15H2.
What are the key properties of 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene?
1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene has a molecular weight of 552.67 g/mol, XLogP of 10.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-hydroperoxysulfanyl-6-(2,4,6-tricyclohexylphenoxy)benzene is sourced from PubChem (CID 145144487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).