azido 4-(trifluoromethyl)benzenesulfonate

C7H4F3N3O3S — CID 151268382

IUPACazido 4-(trifluoromethyl)benzenesulfonate
SMILES[N-]=[N+]=NOS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H4F3N3O3S/c8-7(9,10)5-1-3-6(4-2-5)17(14,15)16-13-12-11/h1-4H
InChIKeyNVVFWLJHDFMJPT-UHFFFAOYSA-N
MW267.19 g/mol
LogP2.64
Rot. Bonds3

About azido 4-(trifluoromethyl)benzenesulfonate

azido 4-(trifluoromethyl)benzenesulfonate (PubChem CID 151268382) has the molecular formula C7H4F3N3O3S and a molecular weight of 267.19 g/mol. Its IUPAC name is azido 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Nameazido 4-(trifluoromethyl)benzenesulfonate
PubChem CID151268382
Molecular FormulaC7H4F3N3O3S
Molecular Weight267.19 g/mol
Exact Mass266.99
IUPAC Nameazido 4-(trifluoromethyl)benzenesulfonate
SMILES[N-]=[N+]=NOS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C7H4F3N3O3S/c8-7(9,10)5-1-3-6(4-2-5)17(14,15)16-13-12-11/h1-4H
InChIKeyNVVFWLJHDFMJPT-UHFFFAOYSA-N
XLogP2.64
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze azido 4-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
CID 174116849
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate
CID 2799622
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate
CID 87734882
[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate
CID 91432119
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
[4-(trifluoromethyl)phenyl]sulfonylformonitrile
CID 105495691
[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 4-(trifluoromethyl)benzenesulfonate
CID 6371364
[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 22185544
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525

Frequently Asked Questions

What is the IUPAC name of azido 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of azido 4-(trifluoromethyl)benzenesulfonate (CID 151268382) is azido 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for azido 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for azido 4-(trifluoromethyl)benzenesulfonate is [N-]=[N+]=NOS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of azido 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is NVVFWLJHDFMJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O3S/c8-7(9,10)5-1-3-6(4-2-5)17(14,15)16-13-12-11/h1-4H.
What are the key properties of azido 4-(trifluoromethyl)benzenesulfonate?
azido 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 267.19 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azido 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 151268382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).