2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate

C9H8F3N3O3S — CID 164511075

IUPAC2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate
SMILES[N-]=[N+]=NS(=O)(=O)OCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3O3S/c10-9(11,12)8-3-1-7(2-4-8)5-6-18-19(16,17)15-14-13/h1-4H,5-6H2
InChIKeyUYPRJEJWLJJYLC-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.82
Rot. Bonds5

About 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate

2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate (PubChem CID 164511075) has the molecular formula C9H8F3N3O3S and a molecular weight of 295.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate
PubChem CID164511075
Molecular FormulaC9H8F3N3O3S
Molecular Weight295.24 g/mol
Exact Mass295.02
IUPAC Name2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate
SMILES[N-]=[N+]=NS(=O)(=O)OCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3O3S/c10-9(11,12)8-3-1-7(2-4-8)5-6-18-19(16,17)15-14-13/h1-4H,5-6H2
InChIKeyUYPRJEJWLJJYLC-UHFFFAOYSA-N
XLogP2.82
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate (CID 164511075) is 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate is [N-]=[N+]=NS(=O)(=O)OCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate?
The InChIKey is UYPRJEJWLJJYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O3S/c10-9(11,12)8-3-1-7(2-4-8)5-6-18-19(16,17)15-14-13/h1-4H,5-6H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate?
2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate has a molecular weight of 295.24 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]ethyl N-diazosulfamate is sourced from PubChem (CID 164511075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).