3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride

C8H6ClF3N2O2S — CID 134259787

IUPAC3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(C2(C(F)(F)F)NN2)c1
InChIInChI=1S/C8H6ClF3N2O2S/c9-17(15,16)6-3-1-2-5(4-6)7(13-14-7)8(10,11)12/h1-4,13-14H
InChIKeyVUAPBBVWUSKTPZ-UHFFFAOYSA-N
MW286.66 g/mol
LogP1.44
Rot. Bonds2

About 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride

3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride (PubChem CID 134259787) has the molecular formula C8H6ClF3N2O2S and a molecular weight of 286.66 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride
PubChem CID134259787
Molecular FormulaC8H6ClF3N2O2S
Molecular Weight286.66 g/mol
Exact Mass285.98
IUPAC Name3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(C2(C(F)(F)F)NN2)c1
InChIInChI=1S/C8H6ClF3N2O2S/c9-17(15,16)6-3-1-2-5(4-6)7(13-14-7)8(10,11)12/h1-4,13-14H
InChIKeyVUAPBBVWUSKTPZ-UHFFFAOYSA-N
XLogP1.44
TPSA78.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.66
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzene-1-sulfonyl chloride
CID 122480740
4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzene-1-sulfonyl chloride
CID 131387026
3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzene-1-sulfonamide
CID 122480715
4-[3-(Trifluoromethyl)diaziridin-3-yl]benzenethiol
CID 124002010
3-[3-(Trifluoromethyl)diaziridin-3-yl]benzenesulfonamide
CID 134259786
3-[3-(Trifluoromethylsulfonyl)phenyl]-1,2-dihydropyrazole-3,5-diamine
CID 142854820
[(3-Trifluoromethanesulfonylphenyl)methyl]hydrazine
CID 165885572

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride?
The IUPAC name of 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride (CID 134259787) is 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride.
What is the SMILES notation for 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride?
The canonical SMILES for 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride is O=S(=O)(Cl)c1cccc(C2(C(F)(F)F)NN2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride?
The InChIKey is VUAPBBVWUSKTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2S/c9-17(15,16)6-3-1-2-5(4-6)7(13-14-7)8(10,11)12/h1-4,13-14H.
What are the key properties of 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride?
3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride has a molecular weight of 286.66 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)diaziridin-3-yl]benzenesulfonyl chloride is sourced from PubChem (CID 134259787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).