2-(isocyanatomethyl)-4-methylsulfonylphenol

C9H9NO4S — CID 117326405

IUPAC2-(isocyanatomethyl)-4-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(O)c(CN=C=O)c1
InChIInChI=1S/C9H9NO4S/c1-15(13,14)8-2-3-9(12)7(4-8)5-10-6-11/h2-4,12H,5H2,1H3
InChIKeyTXEAGJVCPPBTLD-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.63
Rot. Bonds3

About 2-(isocyanatomethyl)-4-methylsulfonylphenol

2-(isocyanatomethyl)-4-methylsulfonylphenol (PubChem CID 117326405) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(isocyanatomethyl)-4-methylsulfonylphenol.

Molecular Properties

Compound Name2-(isocyanatomethyl)-4-methylsulfonylphenol
PubChem CID117326405
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-(isocyanatomethyl)-4-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(O)c(CN=C=O)c1
InChIInChI=1S/C9H9NO4S/c1-15(13,14)8-2-3-9(12)7(4-8)5-10-6-11/h2-4,12H,5H2,1H3
InChIKeyTXEAGJVCPPBTLD-UHFFFAOYSA-N
XLogP0.63
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 2-(isocyanatomethyl)-4-methylsulfonylphenol?
The IUPAC name of 2-(isocyanatomethyl)-4-methylsulfonylphenol (CID 117326405) is 2-(isocyanatomethyl)-4-methylsulfonylphenol.
What is the SMILES notation for 2-(isocyanatomethyl)-4-methylsulfonylphenol?
The canonical SMILES for 2-(isocyanatomethyl)-4-methylsulfonylphenol is CS(=O)(=O)c1ccc(O)c(CN=C=O)c1.
What is the InChIKey of 2-(isocyanatomethyl)-4-methylsulfonylphenol?
The InChIKey is TXEAGJVCPPBTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-15(13,14)8-2-3-9(12)7(4-8)5-10-6-11/h2-4,12H,5H2,1H3.
What are the key properties of 2-(isocyanatomethyl)-4-methylsulfonylphenol?
2-(isocyanatomethyl)-4-methylsulfonylphenol has a molecular weight of 227.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)-4-methylsulfonylphenol is sourced from PubChem (CID 117326405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).