4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride

C8H4ClF3N2O2S — CID 131387026

IUPAC4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C8H4ClF3N2O2S/c9-17(15,16)6-3-1-5(2-4-6)7(13-14-7)8(10,11)12/h1-4H
InChIKeyCINGXRHPEXNFCE-UHFFFAOYSA-N
MW284.65 g/mol
LogP2.80
Rot. Bonds2

About 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride

4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride (PubChem CID 131387026) has the molecular formula C8H4ClF3N2O2S and a molecular weight of 284.65 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride
PubChem CID131387026
Molecular FormulaC8H4ClF3N2O2S
Molecular Weight284.65 g/mol
Exact Mass283.96
IUPAC Name4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C8H4ClF3N2O2S/c9-17(15,16)6-3-1-5(2-4-6)7(13-14-7)8(10,11)12/h1-4H
InChIKeyCINGXRHPEXNFCE-UHFFFAOYSA-N
XLogP2.80
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride (CID 131387026) is 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride?
The InChIKey is CINGXRHPEXNFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N2O2S/c9-17(15,16)6-3-1-5(2-4-6)7(13-14-7)8(10,11)12/h1-4H.
What are the key properties of 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride?
4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride has a molecular weight of 284.65 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride is sourced from PubChem (CID 131387026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).