methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

C14H21NO5S — CID 10519419

IUPACmethyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C14H21NO5S/c1-9(2)11-7-6-8-12(10(3)4)13(11)20-21(17,18)15-14(16)19-5/h6-10H,1-5H3,(H,15,16)
InChIKeyCIWXQTBZLQJKOK-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.91
Rot. Bonds5

About methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10519419) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10519419
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C14H21NO5S/c1-9(2)11-7-6-8-12(10(3)4)13(11)20-21(17,18)15-14(16)19-5/h6-10H,1-5H3,(H,15,16)
InChIKeyCIWXQTBZLQJKOK-UHFFFAOYSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10519419) is methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is COC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is CIWXQTBZLQJKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-9(2)11-7-6-8-12(10(3)4)13(11)20-21(17,18)15-14(16)19-5/h6-10H,1-5H3,(H,15,16).
What are the key properties of methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 315.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10519419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).