[4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate

C18H26N2O6S2Si — CID 86302456

IUPAC[4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate
SMILESCC[Si](CC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1
InChIInChI=1S/C18H26N2O6S2Si/c1-5-29(6-2,15-7-9-17(13(3)11-15)25-27(19,21)22)16-8-10-18(14(4)12-16)26-28(20,23)24/h7-12H,5-6H2,1-4H3,(H2,19,21,22)(H2,20,23,24)
InChIKeyLFCPMYIRBMPYMG-UHFFFAOYSA-N
MW458.63 g/mol
LogP1.07
Rot. Bonds8

About [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate

[4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate (PubChem CID 86302456) has the molecular formula C18H26N2O6S2Si and a molecular weight of 458.63 g/mol. Its IUPAC name is [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate.

Molecular Properties

Compound Name[4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate
PubChem CID86302456
Molecular FormulaC18H26N2O6S2Si
Molecular Weight458.63 g/mol
Exact Mass458.10
IUPAC Name[4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate
SMILESCC[Si](CC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1
InChIInChI=1S/C18H26N2O6S2Si/c1-5-29(6-2,15-7-9-17(13(3)11-15)25-27(19,21)22)16-8-10-18(14(4)12-16)26-28(20,23)24/h7-12H,5-6H2,1-4H3,(H2,19,21,22)(H2,20,23,24)
InChIKeyLFCPMYIRBMPYMG-UHFFFAOYSA-N
XLogP1.07
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate?
The IUPAC name of [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate (CID 86302456) is [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate.
What is the SMILES notation for [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate?
The canonical SMILES for [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate is CC[Si](CC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1.
What is the InChIKey of [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate?
The InChIKey is LFCPMYIRBMPYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S2Si/c1-5-29(6-2,15-7-9-17(13(3)11-15)25-27(19,21)22)16-8-10-18(14(4)12-16)26-28(20,23)24/h7-12H,5-6H2,1-4H3,(H2,19,21,22)(H2,20,23,24).
What are the key properties of [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate?
[4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate has a molecular weight of 458.63 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[diethyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate is sourced from PubChem (CID 86302456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).