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

C33H29F9O4S2 — CID 87490174

IUPAC[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29F9O4S2/c1-20-16-23(45-30(3,4)5)17-21(2)28(20)47(24-12-8-6-9-13-24,25-14-10-7-11-15-25)46-48(43,44)29-26(32(37,38)39)18-22(31(34,35)36)19-27(29)33(40,41)42/h6-19H,1-5H3
InChIKeyHMHPQUVDXVIIBX-UHFFFAOYSA-N
MW724.71 g/mol
LogP11.14
Rot. Bonds7

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

[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate (PubChem CID 87490174) has the molecular formula C33H29F9O4S2 and a molecular weight of 724.71 g/mol. Its IUPAC name is [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate
PubChem CID87490174
Molecular FormulaC33H29F9O4S2
Molecular Weight724.71 g/mol
Exact Mass724.14
IUPAC Name[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29F9O4S2/c1-20-16-23(45-30(3,4)5)17-21(2)28(20)47(24-12-8-6-9-13-24,25-14-10-7-11-15-25)46-48(43,44)29-26(32(37,38)39)18-22(31(34,35)36)19-27(29)33(40,41)42/h6-19H,1-5H3
InChIKeyHMHPQUVDXVIIBX-UHFFFAOYSA-N
XLogP11.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 511.14
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] 2,4,6-tris(trifluoromethyl)benzenesulfonate?
The IUPAC name of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate (CID 87490174) is [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate is Cc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)cc(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] 2,4,6-tris(trifluoromethyl)benzenesulfonate?
The InChIKey is HMHPQUVDXVIIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F9O4S2/c1-20-16-23(45-30(3,4)5)17-21(2)28(20)47(24-12-8-6-9-13-24,25-14-10-7-11-15-25)46-48(43,44)29-26(32(37,38)39)18-22(31(34,35)36)19-27(29)33(40,41)42/h6-19H,1-5H3.
What are the key properties of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate?
[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,4,6-tris(trifluoromethyl)benzenesulfonate has a molecular weight of 724.71 g/mol, XLogP of 11.14, 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] 2,4,6-tris(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87490174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).