tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium

C42H57O9S+ — CID 164717685

IUPACtris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium
SMILESCCC(C)(C)OC(=O)Oc1c(C)cc([S+](c2cc(C)c(OC(=O)OC(C)(C)CC)c(C)c2)c2cc(C)c(OC(=O)OC(C)(C)CC)c(C)c2)cc1C
InChIInChI=1S/C42H57O9S/c1-16-40(10,11)49-37(43)46-34-25(4)19-31(20-26(34)5)52(32-21-27(6)35(28(7)22-32)47-38(44)50-41(12,13)17-2)33-23-29(8)36(30(9)24-33)48-39(45)51-42(14,15)18-3/h19-24H,16-18H2,1-15H3/q+1
InChIKeyPLQKFERGWIIVOR-UHFFFAOYSA-N
MW737.98 g/mol
LogP11.74
Rot. Bonds12

About tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium

tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium (PubChem CID 164717685) has the molecular formula C42H57O9S+ and a molecular weight of 737.98 g/mol. Its IUPAC name is tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium.

Molecular Properties

Compound Nametris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium
PubChem CID164717685
Molecular FormulaC42H57O9S+
Molecular Weight737.98 g/mol
Exact Mass737.37
IUPAC Nametris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium
SMILESCCC(C)(C)OC(=O)Oc1c(C)cc([S+](c2cc(C)c(OC(=O)OC(C)(C)CC)c(C)c2)c2cc(C)c(OC(=O)OC(C)(C)CC)c(C)c2)cc1C
InChIInChI=1S/C42H57O9S/c1-16-40(10,11)49-37(43)46-34-25(4)19-31(20-26(34)5)52(32-21-27(6)35(28(7)22-32)47-38(44)50-41(12,13)17-2)33-23-29(8)36(30(9)24-33)48-39(45)51-42(14,15)18-3/h19-24H,16-18H2,1-15H3/q+1
InChIKeyPLQKFERGWIIVOR-UHFFFAOYSA-N
XLogP11.74
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.98
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017415
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate
CID 88985536
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
(2-tert-butylphenyl) 2-methylbutan-2-yl carbonate
CID 67161729
bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium
CID 140622341
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123

Frequently Asked Questions

What is the IUPAC name of tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium?
The IUPAC name of tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium (CID 164717685) is tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium.
What is the SMILES notation for tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium?
The canonical SMILES for tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium is CCC(C)(C)OC(=O)Oc1c(C)cc([S+](c2cc(C)c(OC(=O)OC(C)(C)CC)c(C)c2)c2cc(C)c(OC(=O)OC(C)(C)CC)c(C)c2)cc1C.
What is the InChIKey of tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium?
The InChIKey is PLQKFERGWIIVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57O9S/c1-16-40(10,11)49-37(43)46-34-25(4)19-31(20-26(34)5)52(32-21-27(6)35(28(7)22-32)47-38(44)50-41(12,13)17-2)33-23-29(8)36(30(9)24-33)48-39(45)51-42(14,15)18-3/h19-24H,16-18H2,1-15H3/q+1.
What are the key properties of tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium?
tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium has a molecular weight of 737.98 g/mol, XLogP of 11.74, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium is sourced from PubChem (CID 164717685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).