isocyanatomethylsulfonylbenzene

C8H7NO3S — CID 82280040

IUPACisocyanatomethylsulfonylbenzene
SMILESO=C=NCS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H7NO3S/c10-6-9-7-13(11,12)8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyDUYFRLAEZNJKOX-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.75
Rot. Bonds3

About isocyanatomethylsulfonylbenzene

isocyanatomethylsulfonylbenzene (PubChem CID 82280040) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is isocyanatomethylsulfonylbenzene.

Molecular Properties

Compound Nameisocyanatomethylsulfonylbenzene
PubChem CID82280040
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Nameisocyanatomethylsulfonylbenzene
SMILESO=C=NCS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H7NO3S/c10-6-9-7-13(11,12)8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyDUYFRLAEZNJKOX-UHFFFAOYSA-N
XLogP0.75
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanatomethylsulfonylbenzene?
The IUPAC name of isocyanatomethylsulfonylbenzene (CID 82280040) is isocyanatomethylsulfonylbenzene.
What is the SMILES notation for isocyanatomethylsulfonylbenzene?
The canonical SMILES for isocyanatomethylsulfonylbenzene is O=C=NCS(=O)(=O)c1ccccc1.
What is the InChIKey of isocyanatomethylsulfonylbenzene?
The InChIKey is DUYFRLAEZNJKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-6-9-7-13(11,12)8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of isocyanatomethylsulfonylbenzene?
isocyanatomethylsulfonylbenzene has a molecular weight of 197.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethylsulfonylbenzene is sourced from PubChem (CID 82280040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).