phenyl N'-(iodomethylsulfonyl)carbamimidate

C8H9IN2O3S — CID 134986311

IUPACphenyl N'-(iodomethylsulfonyl)carbamimidate
SMILESN/C(=N\S(=O)(=O)CI)Oc1ccccc1
InChIInChI=1S/C8H9IN2O3S/c9-6-15(12,13)11-8(10)14-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyIUTBLJFAFXKNGQ-UHFFFAOYSA-N
MW340.14 g/mol
LogP1.10
Rot. Bonds3

About phenyl N'-(iodomethylsulfonyl)carbamimidate

phenyl N'-(iodomethylsulfonyl)carbamimidate (PubChem CID 134986311) has the molecular formula C8H9IN2O3S and a molecular weight of 340.14 g/mol. Its IUPAC name is phenyl N'-(iodomethylsulfonyl)carbamimidate.

Molecular Properties

Compound Namephenyl N'-(iodomethylsulfonyl)carbamimidate
PubChem CID134986311
Molecular FormulaC8H9IN2O3S
Molecular Weight340.14 g/mol
Exact Mass339.94
IUPAC Namephenyl N'-(iodomethylsulfonyl)carbamimidate
SMILESN/C(=N\S(=O)(=O)CI)Oc1ccccc1
InChIInChI=1S/C8H9IN2O3S/c9-6-15(12,13)11-8(10)14-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyIUTBLJFAFXKNGQ-UHFFFAOYSA-N
XLogP1.10
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N'-(iodomethylsulfonyl)carbamimidate?
The IUPAC name of phenyl N'-(iodomethylsulfonyl)carbamimidate (CID 134986311) is phenyl N'-(iodomethylsulfonyl)carbamimidate.
What is the SMILES notation for phenyl N'-(iodomethylsulfonyl)carbamimidate?
The canonical SMILES for phenyl N'-(iodomethylsulfonyl)carbamimidate is N/C(=N\S(=O)(=O)CI)Oc1ccccc1.
What is the InChIKey of phenyl N'-(iodomethylsulfonyl)carbamimidate?
The InChIKey is IUTBLJFAFXKNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3S/c9-6-15(12,13)11-8(10)14-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11).
What are the key properties of phenyl N'-(iodomethylsulfonyl)carbamimidate?
phenyl N'-(iodomethylsulfonyl)carbamimidate has a molecular weight of 340.14 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-(iodomethylsulfonyl)carbamimidate is sourced from PubChem (CID 134986311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).