2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride

C5H4ClF3N2O4S3 — CID 107305847

IUPAC2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride
SMILESO=S(=O)(Cl)CCS(=O)(=O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H4ClF3N2O4S3/c6-18(14,15)2-1-17(12,13)4-10-3(11-16-4)5(7,8)9/h1-2H2
InChIKeyXCEHMXCMDGBAME-UHFFFAOYSA-N
MW344.75 g/mol
LogP0.90
Rot. Bonds4

About 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride (PubChem CID 107305847) has the molecular formula C5H4ClF3N2O4S3 and a molecular weight of 344.75 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride
PubChem CID107305847
Molecular FormulaC5H4ClF3N2O4S3
Molecular Weight344.75 g/mol
Exact Mass343.90
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride
SMILESO=S(=O)(Cl)CCS(=O)(=O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H4ClF3N2O4S3/c6-18(14,15)2-1-17(12,13)4-10-3(11-16-4)5(7,8)9/h1-2H2
InChIKeyXCEHMXCMDGBAME-UHFFFAOYSA-N
XLogP0.90
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-Methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 119095948
5-Ethylsulfinyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 163588582
5-Ethylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 163871675
5-Propan-2-ylsulfinyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 163875250
5-(2-Chloroethylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305280
5-(4-Chlorobutan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305282
5-(3-Chloropropylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305283
5-(1-Chloropropan-2-ylsulfonyl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305284
5-Ethenylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107305285
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride
CID 107305846
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonamide
CID 107305851
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonamide
CID 107305852

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride (CID 107305847) is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride is O=S(=O)(Cl)CCS(=O)(=O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride?
The InChIKey is XCEHMXCMDGBAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2O4S3/c6-18(14,15)2-1-17(12,13)4-10-3(11-16-4)5(7,8)9/h1-2H2.
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride?
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride has a molecular weight of 344.75 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfonyl]ethanesulfonyl chloride is sourced from PubChem (CID 107305847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).