2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene

C16H6N4O6S — CID 87324900

IUPAC2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene
SMILESO=C=Nc1cccc(N=C=O)c1S(=O)(=O)c1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C16H6N4O6S/c21-7-17-11-3-1-4-12(18-8-22)15(11)27(25,26)16-13(19-9-23)5-2-6-14(16)20-10-24/h1-6H
InChIKeyFWEJZEUERCHNPN-UHFFFAOYSA-N
MW382.31 g/mol
LogP2.39
Rot. Bonds6

About 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene

2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene (PubChem CID 87324900) has the molecular formula C16H6N4O6S and a molecular weight of 382.31 g/mol. Its IUPAC name is 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene.

Molecular Properties

Compound Name2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene
PubChem CID87324900
Molecular FormulaC16H6N4O6S
Molecular Weight382.31 g/mol
Exact Mass382.00
IUPAC Name2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene
SMILESO=C=Nc1cccc(N=C=O)c1S(=O)(=O)c1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C16H6N4O6S/c21-7-17-11-3-1-4-12(18-8-22)15(11)27(25,26)16-13(19-9-23)5-2-6-14(16)20-10-24/h1-6H
InChIKeyFWEJZEUERCHNPN-UHFFFAOYSA-N
XLogP2.39
TPSA151.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene?
The IUPAC name of 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene (CID 87324900) is 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene.
What is the SMILES notation for 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene?
The canonical SMILES for 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene is O=C=Nc1cccc(N=C=O)c1S(=O)(=O)c1c(N=C=O)cccc1N=C=O.
What is the InChIKey of 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene?
The InChIKey is FWEJZEUERCHNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N4O6S/c21-7-17-11-3-1-4-12(18-8-22)15(11)27(25,26)16-13(19-9-23)5-2-6-14(16)20-10-24/h1-6H.
What are the key properties of 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene?
2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene has a molecular weight of 382.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene is sourced from PubChem (CID 87324900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).