1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene

C11H12F3N3O2S — CID 123349303

IUPAC1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene
SMILESCC(C)(CN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O2S/c1-10(2,7-16-17-15)20(18,19)9-5-3-4-8(6-9)11(12,13)14/h3-6H,7H2,1-2H3
InChIKeyXQNVXAJJEOWRJR-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.57
Rot. Bonds4

About 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene

1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene (PubChem CID 123349303) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene
PubChem CID123349303
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene
SMILESCC(C)(CN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O2S/c1-10(2,7-16-17-15)20(18,19)9-5-3-4-8(6-9)11(12,13)14/h3-6H,7H2,1-2H3
InChIKeyXQNVXAJJEOWRJR-UHFFFAOYSA-N
XLogP3.57
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.57
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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Related Compounds

1-(Benzenesulfonyl)-3-(trifluoromethyl)benzene
CID 70165931
3-(Trifluoromethylsulphonyl)benzonitrile
CID 97109532
1-(4-Methylphenyl)sulfonyl-3-(trifluoromethyl)benzene
CID 12009396
1-(Fluoromethyl)-3-methylsulfonylbenzene
CID 68877336
1-(Difluoromethyl)-3-(methylsulfonyl)benzene
CID 154791321
3-(Trifluoromethylsulfonyl)benzylamine
CID 69971943
(Z)-3-fluoro-4-(m-tolylsulfonyl)but-2-en-1-amine
CID 146317752
1-Fluoro-4-(methanesulfonyl)-2-methylbenzene
CID 21575240
1-Ethenylsulfonyl-3-(trifluoromethyl)benzene
CID 21583030
1-(Trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]sulfonylbenzene
CID 22906577
3-(Trifluoromethylsulfonyl)phenylacetonitrile
CID 121233920
1-(1,3-Difluoropropyl)-3-methylsulfonylbenzene
CID 177852949

Frequently Asked Questions

What is the IUPAC name of 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene (CID 123349303) is 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene is CC(C)(CN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene?
The InChIKey is XQNVXAJJEOWRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c1-10(2,7-16-17-15)20(18,19)9-5-3-4-8(6-9)11(12,13)14/h3-6H,7H2,1-2H3.
What are the key properties of 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene?
1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene has a molecular weight of 307.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 123349303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).