molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate

C10H10Cl3N5O3S — CID 158415439

IUPACmolecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate
SMILESC=Cc1ccccc1.N#N.[N-]=[N+]=NS(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H8.C2H2Cl3N3O3S.N2/c1-2-8-6-4-3-5-7-8;3-2(4,5)1-11-12(9,10)8-7-6;1-2/h2-7H,1H2;1H2;
InChIKeyGZVJUZRRRCFFJK-UHFFFAOYSA-N
MW386.65 g/mol
LogP4.29
Rot. Bonds4

About molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate

molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate (PubChem CID 158415439) has the molecular formula C10H10Cl3N5O3S and a molecular weight of 386.65 g/mol. Its IUPAC name is molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate.

Molecular Properties

Compound Namemolecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate
PubChem CID158415439
Molecular FormulaC10H10Cl3N5O3S
Molecular Weight386.65 g/mol
Exact Mass384.96
IUPAC Namemolecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate
SMILESC=Cc1ccccc1.N#N.[N-]=[N+]=NS(=O)(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C8H8.C2H2Cl3N3O3S.N2/c1-2-8-6-4-3-5-7-8;3-2(4,5)1-11-12(9,10)8-7-6;1-2/h2-7H,1H2;1H2;
InChIKeyGZVJUZRRRCFFJK-UHFFFAOYSA-N
XLogP4.29
TPSA139.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.65
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate?
The IUPAC name of molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate (CID 158415439) is molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate.
What is the SMILES notation for molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate?
The canonical SMILES for molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate is C=Cc1ccccc1.N#N.[N-]=[N+]=NS(=O)(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate?
The InChIKey is GZVJUZRRRCFFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C2H2Cl3N3O3S.N2/c1-2-8-6-4-3-5-7-8;3-2(4,5)1-11-12(9,10)8-7-6;1-2/h2-7H,1H2;1H2;.
What are the key properties of molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate?
molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate has a molecular weight of 386.65 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate is sourced from PubChem (CID 158415439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).