[[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate

C32H34F2O5S2 — CID 87492682

IUPAC[[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
SMILESCC(C)(C)Oc1cccc(OC(C)(C)C)c1S(OS(=O)(=O)c1ccc(F)cc1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F2O5S2/c1-31(2,3)37-27-18-13-19-28(38-32(4,5)6)30(27)40(24-14-9-7-10-15-24,25-16-11-8-12-17-25)39-41(35,36)29-21-20-23(33)22-26(29)34/h7-22H,1-6H3
InChIKeyCCJOCZTXRQEFOZ-UHFFFAOYSA-N
MW600.75 g/mol
LogP8.92
Rot. Bonds8

About [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate

[[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate (PubChem CID 87492682) has the molecular formula C32H34F2O5S2 and a molecular weight of 600.75 g/mol. Its IUPAC name is [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name[[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
PubChem CID87492682
Molecular FormulaC32H34F2O5S2
Molecular Weight600.75 g/mol
Exact Mass600.18
IUPAC Name[[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
SMILESCC(C)(C)Oc1cccc(OC(C)(C)C)c1S(OS(=O)(=O)c1ccc(F)cc1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F2O5S2/c1-31(2,3)37-27-18-13-19-28(38-32(4,5)6)30(27)40(24-14-9-7-10-15-24,25-16-11-8-12-17-25)39-41(35,36)29-21-20-23(33)22-26(29)34/h7-22H,1-6H3
InChIKeyCCJOCZTXRQEFOZ-UHFFFAOYSA-N
XLogP8.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
The IUPAC name of [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate (CID 87492682) is [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate.
What is the SMILES notation for [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
The canonical SMILES for [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate is CC(C)(C)Oc1cccc(OC(C)(C)C)c1S(OS(=O)(=O)c1ccc(F)cc1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
The InChIKey is CCJOCZTXRQEFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2O5S2/c1-31(2,3)37-27-18-13-19-28(38-32(4,5)6)30(27)40(24-14-9-7-10-15-24,25-16-11-8-12-17-25)39-41(35,36)29-21-20-23(33)22-26(29)34/h7-22H,1-6H3.
What are the key properties of [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate?
[[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate has a molecular weight of 600.75 g/mol, XLogP of 8.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 87492682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).