4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol

C7H5NO4S — CID 142711743

IUPAC4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol
SMILESO=C=NC1=CC(=S(=O)=O)C(O)C=C1
InChIInChI=1S/C7H5NO4S/c9-4-8-5-1-2-6(10)7(3-5)13(11)12/h1-3,6,10H
InChIKeyMZANPLQOVDVILJ-UHFFFAOYSA-N
MW199.19 g/mol
LogP-0.81
Rot. Bonds1

About 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol

4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol (PubChem CID 142711743) has the molecular formula C7H5NO4S and a molecular weight of 199.19 g/mol. Its IUPAC name is 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol
PubChem CID142711743
Molecular FormulaC7H5NO4S
Molecular Weight199.19 g/mol
Exact Mass198.99
IUPAC Name4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol
SMILESO=C=NC1=CC(=S(=O)=O)C(O)C=C1
InChIInChI=1S/C7H5NO4S/c9-4-8-5-1-2-6(10)7(3-5)13(11)12/h1-3,6,10H
InChIKeyMZANPLQOVDVILJ-UHFFFAOYSA-N
XLogP-0.81
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol (CID 142711743) is 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol is O=C=NC1=CC(=S(=O)=O)C(O)C=C1.
What is the InChIKey of 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol?
The InChIKey is MZANPLQOVDVILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4S/c9-4-8-5-1-2-6(10)7(3-5)13(11)12/h1-3,6,10H.
What are the key properties of 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol?
4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol has a molecular weight of 199.19 g/mol, XLogP of -0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-6-sulfonylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 142711743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).