benzyl diiodosulfamoylcarbamoyl carbonate

C9H8I2N2O6S — CID 170061871

IUPACbenzyl diiodosulfamoylcarbamoyl carbonate
SMILESO=C(NS(=O)(=O)N(I)I)OC(=O)OCc1ccccc1
InChIInChI=1S/C9H8I2N2O6S/c10-13(11)20(16,17)12-8(14)19-9(15)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14)
InChIKeyCSKHONRJGQWXMU-UHFFFAOYSA-N
MW526.05 g/mol
LogP2.30
Rot. Bonds4

About benzyl diiodosulfamoylcarbamoyl carbonate

benzyl diiodosulfamoylcarbamoyl carbonate (PubChem CID 170061871) has the molecular formula C9H8I2N2O6S and a molecular weight of 526.05 g/mol. Its IUPAC name is benzyl diiodosulfamoylcarbamoyl carbonate.

Molecular Properties

Compound Namebenzyl diiodosulfamoylcarbamoyl carbonate
PubChem CID170061871
Molecular FormulaC9H8I2N2O6S
Molecular Weight526.05 g/mol
Exact Mass525.82
IUPAC Namebenzyl diiodosulfamoylcarbamoyl carbonate
SMILESO=C(NS(=O)(=O)N(I)I)OC(=O)OCc1ccccc1
InChIInChI=1S/C9H8I2N2O6S/c10-13(11)20(16,17)12-8(14)19-9(15)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14)
InChIKeyCSKHONRJGQWXMU-UHFFFAOYSA-N
XLogP2.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.05
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze benzyl diiodosulfamoylcarbamoyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl ethylcarbamoyl carbonate
CID 174255630
phenylmethoxycarbonyl acetate
CID 88811715
benzyl N-(carbamoylamino)carbamate
CID 141421180
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl 1-iodopropylcarbamothioyl carbonate
CID 155073949
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
benzyl N-chlorocarbamate
CID 2755304
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-carbamothioylcarbamate
CID 23366039

Frequently Asked Questions

What is the IUPAC name of benzyl diiodosulfamoylcarbamoyl carbonate?
The IUPAC name of benzyl diiodosulfamoylcarbamoyl carbonate (CID 170061871) is benzyl diiodosulfamoylcarbamoyl carbonate.
What is the SMILES notation for benzyl diiodosulfamoylcarbamoyl carbonate?
The canonical SMILES for benzyl diiodosulfamoylcarbamoyl carbonate is O=C(NS(=O)(=O)N(I)I)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl diiodosulfamoylcarbamoyl carbonate?
The InChIKey is CSKHONRJGQWXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I2N2O6S/c10-13(11)20(16,17)12-8(14)19-9(15)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14).
What are the key properties of benzyl diiodosulfamoylcarbamoyl carbonate?
benzyl diiodosulfamoylcarbamoyl carbonate has a molecular weight of 526.05 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl diiodosulfamoylcarbamoyl carbonate is sourced from PubChem (CID 170061871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).