1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane

C14H20N2O4S — CID 57008744

IUPAC1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane
SMILESO=C=NC1CCC(S(=O)(=O)C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C14H20N2O4S/c17-9-15-11-1-5-13(6-2-11)21(19,20)14-7-3-12(4-8-14)16-10-18/h11-14H,1-8H2
InChIKeyDQUJVFKZWZQRPL-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.70
Rot. Bonds4

About 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane

1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane (PubChem CID 57008744) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane
PubChem CID57008744
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane
SMILESO=C=NC1CCC(S(=O)(=O)C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C14H20N2O4S/c17-9-15-11-1-5-13(6-2-11)21(19,20)14-7-3-12(4-8-14)16-10-18/h11-14H,1-8H2
InChIKeyDQUJVFKZWZQRPL-UHFFFAOYSA-N
XLogP1.70
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane 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 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane?
The IUPAC name of 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane (CID 57008744) is 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane.
What is the SMILES notation for 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane?
The canonical SMILES for 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane is O=C=NC1CCC(S(=O)(=O)C2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane?
The InChIKey is DQUJVFKZWZQRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-9-15-11-1-5-13(6-2-11)21(19,20)14-7-3-12(4-8-14)16-10-18/h11-14H,1-8H2.
What are the key properties of 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane?
1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane has a molecular weight of 312.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane is sourced from PubChem (CID 57008744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).