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

C32H30F6O4S2 — CID 87492879

IUPAC[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30F6O4S2/c1-21-18-24(41-30(3,4)5)19-22(2)29(21)43(25-12-8-6-9-13-25,26-14-10-7-11-15-26)42-44(39,40)28-17-16-23(31(33,34)35)20-27(28)32(36,37)38/h6-20H,1-5H3
InChIKeyDAKYBMFWEDQGJF-UHFFFAOYSA-N
MW656.71 g/mol
LogP10.12
Rot. Bonds7

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

[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate (PubChem CID 87492879) has the molecular formula C32H30F6O4S2 and a molecular weight of 656.71 g/mol. Its IUPAC name is [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate
PubChem CID87492879
Molecular FormulaC32H30F6O4S2
Molecular Weight656.71 g/mol
Exact Mass656.15
IUPAC Name[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30F6O4S2/c1-21-18-24(41-30(3,4)5)19-22(2)29(21)43(25-12-8-6-9-13-25,26-14-10-7-11-15-26)42-44(39,40)28-17-16-23(31(33,34)35)20-27(28)32(36,37)38/h6-20H,1-5H3
InChIKeyDAKYBMFWEDQGJF-UHFFFAOYSA-N
XLogP10.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate (CID 87492879) is [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate is Cc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is DAKYBMFWEDQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6O4S2/c1-21-18-24(41-30(3,4)5)19-22(2)29(21)43(25-12-8-6-9-13-25,26-14-10-7-11-15-26)42-44(39,40)28-17-16-23(31(33,34)35)20-27(28)32(36,37)38/h6-20H,1-5H3.
What are the key properties of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate?
[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 656.71 g/mol, XLogP of 10.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87492879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).