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

C22H34N2O6S2Si — CID 90670792

IUPAC[4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate
SMILESCCCC[Si](CCCC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1
InChIInChI=1S/C22H34N2O6S2Si/c1-5-7-13-33(14-8-6-2,19-9-11-21(17(3)15-19)29-31(23,25)26)20-10-12-22(18(4)16-20)30-32(24,27)28/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,23,25,26)(H2,24,27,28)
InChIKeyBAVWOXJDSUFIEE-UHFFFAOYSA-N
MW514.74 g/mol
LogP2.63
Rot. Bonds12

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

[4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate (PubChem CID 90670792) has the molecular formula C22H34N2O6S2Si and a molecular weight of 514.74 g/mol. Its IUPAC name is [4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate.

Molecular Properties

Compound Name[4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate
PubChem CID90670792
Molecular FormulaC22H34N2O6S2Si
Molecular Weight514.74 g/mol
Exact Mass514.16
IUPAC Name[4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate
SMILESCCCC[Si](CCCC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1
InChIInChI=1S/C22H34N2O6S2Si/c1-5-7-13-33(14-8-6-2,19-9-11-21(17(3)15-19)29-31(23,25)26)20-10-12-22(18(4)16-20)30-32(24,27)28/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,23,25,26)(H2,24,27,28)
InChIKeyBAVWOXJDSUFIEE-UHFFFAOYSA-N
XLogP2.63
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.74
LogP ≤ 52.63
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-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate?
The IUPAC name of [4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate (CID 90670792) is [4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate.
What is the SMILES notation for [4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate?
The canonical SMILES for [4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate is CCCC[Si](CCCC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1.
What is the InChIKey of [4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate?
The InChIKey is BAVWOXJDSUFIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6S2Si/c1-5-7-13-33(14-8-6-2,19-9-11-21(17(3)15-19)29-31(23,25)26)20-10-12-22(18(4)16-20)30-32(24,27)28/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,23,25,26)(H2,24,27,28).
What are the key properties of [4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate?
[4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate has a molecular weight of 514.74 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dibutyl-(3-methyl-4-sulfamoyloxyphenyl)silyl]-2-methylphenyl] sulfamate is sourced from PubChem (CID 90670792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).