[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate

C29H39NO5S2 — CID 57050481

IUPAC[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCN(C)c1ccc(S(OS(C)(=O)=O)(c2cccc(OC(C)(C)C)c2)c2cccc(OC(C)(C)C)c2)cc1
InChIInChI=1S/C29H39NO5S2/c1-28(2,3)33-23-12-10-14-26(20-23)37(35-36(9,31)32,25-18-16-22(17-19-25)30(7)8)27-15-11-13-24(21-27)34-29(4,5)6/h10-21H,1-9H3
InChIKeyQYUFGZUZKCHCKJ-UHFFFAOYSA-N
MW545.77 g/mol
LogP7.28
Rot. Bonds8

About [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate

[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate (PubChem CID 57050481) has the molecular formula C29H39NO5S2 and a molecular weight of 545.77 g/mol. Its IUPAC name is [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
PubChem CID57050481
Molecular FormulaC29H39NO5S2
Molecular Weight545.77 g/mol
Exact Mass545.23
IUPAC Name[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCN(C)c1ccc(S(OS(C)(=O)=O)(c2cccc(OC(C)(C)C)c2)c2cccc(OC(C)(C)C)c2)cc1
InChIInChI=1S/C29H39NO5S2/c1-28(2,3)33-23-12-10-14-26(20-23)37(35-36(9,31)32,25-18-16-22(17-19-25)30(7)8)27-15-11-13-24(21-27)34-29(4,5)6/h10-21H,1-9H3
InChIKeyQYUFGZUZKCHCKJ-UHFFFAOYSA-N
XLogP7.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate (CID 57050481) is [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate is CN(C)c1ccc(S(OS(C)(=O)=O)(c2cccc(OC(C)(C)C)c2)c2cccc(OC(C)(C)C)c2)cc1.
What is the InChIKey of [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The InChIKey is QYUFGZUZKCHCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO5S2/c1-28(2,3)33-23-12-10-14-26(20-23)37(35-36(9,31)32,25-18-16-22(17-19-25)30(7)8)27-15-11-13-24(21-27)34-29(4,5)6/h10-21H,1-9H3.
What are the key properties of [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate?
[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate has a molecular weight of 545.77 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 57050481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).