tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate

C32H46O6S — CID 118443270

IUPACtert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate
SMILESCc1cc(OC(=O)OC(C)(C)C)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C32H46O6S/c1-19-15-23(35-27(33)37-31(9,10)11)21(29(3,4)5)17-25(19)39-26-18-22(30(6,7)8)24(16-20(26)2)36-28(34)38-32(12,13)14/h15-18H,1-14H3
InChIKeyAINUJSIFDWEUJG-UHFFFAOYSA-N
MW558.78 g/mol
LogP9.68
Rot. Bonds4

About tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate

tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate (PubChem CID 118443270) has the molecular formula C32H46O6S and a molecular weight of 558.78 g/mol. Its IUPAC name is tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate
PubChem CID118443270
Molecular FormulaC32H46O6S
Molecular Weight558.78 g/mol
Exact Mass558.30
IUPAC Nametert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate
SMILESCc1cc(OC(=O)OC(C)(C)C)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C32H46O6S/c1-19-15-23(35-27(33)37-31(9,10)11)21(29(3,4)5)17-25(19)39-26-18-22(30(6,7)8)24(16-20(26)2)36-28(34)38-32(12,13)14/h15-18H,1-14H3
InChIKeyAINUJSIFDWEUJG-UHFFFAOYSA-N
XLogP9.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate?
The IUPAC name of tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate (CID 118443270) is tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate.
What is the SMILES notation for tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate?
The canonical SMILES for tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate is Cc1cc(OC(=O)OC(C)(C)C)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate?
The InChIKey is AINUJSIFDWEUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6S/c1-19-15-23(35-27(33)37-31(9,10)11)21(29(3,4)5)17-25(19)39-26-18-22(30(6,7)8)24(16-20(26)2)36-28(34)38-32(12,13)14/h15-18H,1-14H3.
What are the key properties of tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate?
tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate has a molecular weight of 558.78 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate is sourced from PubChem (CID 118443270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).