2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate

C15H7Cl2N3O5S — CID 21242597

IUPAC2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate
SMILESO=C=NS(=O)(=O)N=C=O.O=C=Nc1ccc(-c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2NO.C2N2O4S/c14-12-4-2-1-3-10(12)11-6-5-9(16-8-17)7-13(11)15;5-1-3-9(7,8)4-2-6/h1-7H;
InChIKeyWYCPSDDRTYCGCV-UHFFFAOYSA-N
MW412.21 g/mol
LogP3.53
Rot. Bonds4

About 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate

2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate (PubChem CID 21242597) has the molecular formula C15H7Cl2N3O5S and a molecular weight of 412.21 g/mol. Its IUPAC name is 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate.

Molecular Properties

Compound Name2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate
PubChem CID21242597
Molecular FormulaC15H7Cl2N3O5S
Molecular Weight412.21 g/mol
Exact Mass410.95
IUPAC Name2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate
SMILESO=C=NS(=O)(=O)N=C=O.O=C=Nc1ccc(-c2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2NO.C2N2O4S/c14-12-4-2-1-3-10(12)11-6-5-9(16-8-17)7-13(11)15;5-1-3-9(7,8)4-2-6/h1-7H;
InChIKeyWYCPSDDRTYCGCV-UHFFFAOYSA-N
XLogP3.53
TPSA122.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 53.53
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 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate?
The IUPAC name of 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate (CID 21242597) is 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate.
What is the SMILES notation for 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate?
The canonical SMILES for 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate is O=C=NS(=O)(=O)N=C=O.O=C=Nc1ccc(-c2ccccc2Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate?
The InChIKey is WYCPSDDRTYCGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO.C2N2O4S/c14-12-4-2-1-3-10(12)11-6-5-9(16-8-17)7-13(11)15;5-1-3-9(7,8)4-2-6/h1-7H;.
What are the key properties of 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate?
2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate has a molecular weight of 412.21 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate is sourced from PubChem (CID 21242597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).