tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate

C18H22NO7PS — CID 114986713

IUPACtert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22NO7PS/c1-18(2,3)24-17(20)19-28(22,23)14-27(21,25-15-10-6-4-7-11-15)26-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,20)
InChIKeyNNJOVHODLPDWOM-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.15
Rot. Bonds7

About tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate

tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate (PubChem CID 114986713) has the molecular formula C18H22NO7PS and a molecular weight of 427.42 g/mol. Its IUPAC name is tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate
PubChem CID114986713
Molecular FormulaC18H22NO7PS
Molecular Weight427.42 g/mol
Exact Mass427.09
IUPAC Nametert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22NO7PS/c1-18(2,3)24-17(20)19-28(22,23)14-27(21,25-15-10-6-4-7-11-15)26-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,20)
InChIKeyNNJOVHODLPDWOM-UHFFFAOYSA-N
XLogP4.15
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate
CID 121274883
tert-butyl N-(phenoxyamino)carbamate
CID 22887615
prop-2-ynyl diphenoxyphosphorylmethanesulfonate
CID 90310136
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CID 15073140
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl]phosphonamidic acid
CID 54530386
tert-butyl N-[(2R)-1-amino-3-(benzoylsulfamoyl)-1-oxopropan-2-yl]carbamate
CID 44570447
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate
CID 24748793
tert-butyl N-[2-(diphenylphosphorylamino)ethyl]carbamate
CID 98469800
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate?
The IUPAC name of tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate (CID 114986713) is tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate.
What is the SMILES notation for tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate?
The canonical SMILES for tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate is CC(C)(C)OC(=O)NS(=O)(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate?
The InChIKey is NNJOVHODLPDWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO7PS/c1-18(2,3)24-17(20)19-28(22,23)14-27(21,25-15-10-6-4-7-11-15)26-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate?
tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate has a molecular weight of 427.42 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate is sourced from PubChem (CID 114986713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).