isocyanatobenzene;sulfuryl diisocyanate

C9H5N3O5S — CID 87082915

IUPACisocyanatobenzene;sulfuryl diisocyanate
SMILESO=C=NS(=O)(=O)N=C=O.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C2N2O4S/c9-6-8-7-4-2-1-3-5-7;5-1-3-9(7,8)4-2-6/h1-5H;
InChIKeyQPAMVUHBZUMPQC-UHFFFAOYSA-N
MW267.22 g/mol
LogP0.56
Rot. Bonds3

About isocyanatobenzene;sulfuryl diisocyanate

isocyanatobenzene;sulfuryl diisocyanate (PubChem CID 87082915) has the molecular formula C9H5N3O5S and a molecular weight of 267.22 g/mol. Its IUPAC name is isocyanatobenzene;sulfuryl diisocyanate.

Molecular Properties

Compound Nameisocyanatobenzene;sulfuryl diisocyanate
PubChem CID87082915
Molecular FormulaC9H5N3O5S
Molecular Weight267.22 g/mol
Exact Mass266.99
IUPAC Nameisocyanatobenzene;sulfuryl diisocyanate
SMILESO=C=NS(=O)(=O)N=C=O.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C2N2O4S/c9-6-8-7-4-2-1-3-5-7;5-1-3-9(7,8)4-2-6/h1-5H;
InChIKeyQPAMVUHBZUMPQC-UHFFFAOYSA-N
XLogP0.56
TPSA122.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 50.56
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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Related Compounds

(15N)isocyanatobenzene
CID 71309417
1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
CID 88516958
isocyanatobenzene;methylsulfanylmethane
CID 160823908
benzene;ethane;isocyanatobenzene;propane
CID 158706801
2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate
CID 21242597
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate
CID 88517016
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
CID 22752957
CID 22752957
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879

Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene;sulfuryl diisocyanate?
The IUPAC name of isocyanatobenzene;sulfuryl diisocyanate (CID 87082915) is isocyanatobenzene;sulfuryl diisocyanate.
What is the SMILES notation for isocyanatobenzene;sulfuryl diisocyanate?
The canonical SMILES for isocyanatobenzene;sulfuryl diisocyanate is O=C=NS(=O)(=O)N=C=O.O=C=Nc1ccccc1.
What is the InChIKey of isocyanatobenzene;sulfuryl diisocyanate?
The InChIKey is QPAMVUHBZUMPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C2N2O4S/c9-6-8-7-4-2-1-3-5-7;5-1-3-9(7,8)4-2-6/h1-5H;.
What are the key properties of isocyanatobenzene;sulfuryl diisocyanate?
isocyanatobenzene;sulfuryl diisocyanate has a molecular weight of 267.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene;sulfuryl diisocyanate is sourced from PubChem (CID 87082915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).