[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

C35H27F15O4S2 — CID 87493031

IUPAC[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H27F15O4S2/c1-18-16-20(53-30(3,4)5)17-19(2)28(18)55(21-12-8-6-9-13-21,22-14-10-7-11-15-22)54-56(51,52)29-26(34(45,46)47)24(32(39,40)41)23(31(36,37)38)25(33(42,43)44)27(29)35(48,49)50/h6-17H,1-5H3
InChIKeyIXYVMZMMFGVGET-UHFFFAOYSA-N
MW860.70 g/mol
LogP13.18
Rot. Bonds7

About [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 87493031) has the molecular formula C35H27F15O4S2 and a molecular weight of 860.70 g/mol. Its IUPAC name is [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID87493031
Molecular FormulaC35H27F15O4S2
Molecular Weight860.70 g/mol
Exact Mass860.11
IUPAC Name[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H27F15O4S2/c1-18-16-20(53-30(3,4)5)17-19(2)28(18)55(21-12-8-6-9-13-21,22-14-10-7-11-15-22)54-56(51,52)29-26(34(45,46)47)24(32(39,40)41)23(31(36,37)38)25(33(42,43)44)27(29)35(48,49)50/h6-17H,1-5H3
InChIKeyIXYVMZMMFGVGET-UHFFFAOYSA-N
XLogP13.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.70
LogP ≤ 513.18
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] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 87493031) is [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is Cc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is IXYVMZMMFGVGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F15O4S2/c1-18-16-20(53-30(3,4)5)17-19(2)28(18)55(21-12-8-6-9-13-21,22-14-10-7-11-15-22)54-56(51,52)29-26(34(45,46)47)24(32(39,40)41)23(31(36,37)38)25(33(42,43)44)27(29)35(48,49)50/h6-17H,1-5H3.
What are the key properties of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 860.70 g/mol, XLogP of 13.18, 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] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87493031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).