[2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate

C31H47NO5S — CID 10554583

IUPAC[2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C31H47NO5S/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)36-31(33)32-38(34,35)37-30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22H,1-12H3,(H,32,33)
InChIKeyACEGMLIKSSSULY-UHFFFAOYSA-N
MW545.79 g/mol
LogP8.84
Rot. Bonds10

About [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate

[2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10554583) has the molecular formula C31H47NO5S and a molecular weight of 545.79 g/mol. Its IUPAC name is [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Name[2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10554583
Molecular FormulaC31H47NO5S
Molecular Weight545.79 g/mol
Exact Mass545.32
IUPAC Name[2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C31H47NO5S/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)36-31(33)32-38(34,35)37-30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22H,1-12H3,(H,32,33)
InChIKeyACEGMLIKSSSULY-UHFFFAOYSA-N
XLogP8.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10554583) is [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate is CC(C)c1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is ACEGMLIKSSSULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO5S/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)36-31(33)32-38(34,35)37-30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22H,1-12H3,(H,32,33).
What are the key properties of [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate?
[2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 545.79 g/mol, XLogP of 8.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tri(propan-2-yl)phenyl] N-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10554583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).