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

C25H43NO5S — CID 10648021

IUPACdodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCCCCCCCCCCCCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H43NO5S/c1-6-7-8-9-10-11-12-13-14-15-19-30-25(27)26-32(28,29)31-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H,26,27)
InChIKeyLGADWTCPZGRHMW-UHFFFAOYSA-N
MW469.69 g/mol
LogP7.20
Rot. Bonds16

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

dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10648021) has the molecular formula C25H43NO5S and a molecular weight of 469.69 g/mol. Its IUPAC name is dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Namedodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10648021
Molecular FormulaC25H43NO5S
Molecular Weight469.69 g/mol
Exact Mass469.29
IUPAC Namedodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCCCCCCCCCCCCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H43NO5S/c1-6-7-8-9-10-11-12-13-14-15-19-30-25(27)26-32(28,29)31-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H,26,27)
InChIKeyLGADWTCPZGRHMW-UHFFFAOYSA-N
XLogP7.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10648021) is dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is CCCCCCCCCCCCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is LGADWTCPZGRHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO5S/c1-6-7-8-9-10-11-12-13-14-15-19-30-25(27)26-32(28,29)31-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H,26,27).
What are the key properties of dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 469.69 g/mol, XLogP of 7.20, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10648021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).