4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride

C15H9ClN2O4S — CID 20534258

IUPAC4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride
SMILESO=C=Nc1ccccc1Cc1cc(S(=O)(=O)Cl)ccc1N=C=O
InChIInChI=1S/C15H9ClN2O4S/c16-23(21,22)13-5-6-15(18-10-20)12(8-13)7-11-3-1-2-4-14(11)17-9-19/h1-6,8H,7H2
InChIKeyXMRGZJRYHUWANO-UHFFFAOYSA-N
MW348.77 g/mol
LogP3.14
Rot. Bonds5

About 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride

4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride (PubChem CID 20534258) has the molecular formula C15H9ClN2O4S and a molecular weight of 348.77 g/mol. Its IUPAC name is 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride
PubChem CID20534258
Molecular FormulaC15H9ClN2O4S
Molecular Weight348.77 g/mol
Exact Mass348.00
IUPAC Name4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride
SMILESO=C=Nc1ccccc1Cc1cc(S(=O)(=O)Cl)ccc1N=C=O
InChIInChI=1S/C15H9ClN2O4S/c16-23(21,22)13-5-6-15(18-10-20)12(8-13)7-11-3-1-2-4-14(11)17-9-19/h1-6,8H,7H2
InChIKeyXMRGZJRYHUWANO-UHFFFAOYSA-N
XLogP3.14
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride?
The IUPAC name of 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride (CID 20534258) is 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride?
The canonical SMILES for 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride is O=C=Nc1ccccc1Cc1cc(S(=O)(=O)Cl)ccc1N=C=O.
What is the InChIKey of 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride?
The InChIKey is XMRGZJRYHUWANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4S/c16-23(21,22)13-5-6-15(18-10-20)12(8-13)7-11-3-1-2-4-14(11)17-9-19/h1-6,8H,7H2.
What are the key properties of 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride?
4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride has a molecular weight of 348.77 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-3-[(2-isocyanatophenyl)methyl]benzenesulfonyl chloride is sourced from PubChem (CID 20534258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).