2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid

C5H8F3NO4S2 — CID 106426992

IUPAC2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid
SMILESO=C(O)CS(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C5H8F3NO4S2/c6-5(7,8)14-2-1-9-15(12,13)3-4(10)11/h9H,1-3H2,(H,10,11)
InChIKeyXGILPPXYWUFEGB-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.24
Rot. Bonds6

About 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid

2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid (PubChem CID 106426992) has the molecular formula C5H8F3NO4S2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid
PubChem CID106426992
Molecular FormulaC5H8F3NO4S2
Molecular Weight267.25 g/mol
Exact Mass266.98
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid
SMILESO=C(O)CS(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C5H8F3NO4S2/c6-5(7,8)14-2-1-9-15(12,13)3-4(10)11/h9H,1-3H2,(H,10,11)
InChIKeyXGILPPXYWUFEGB-UHFFFAOYSA-N
XLogP0.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid (CID 106426992) is 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid is O=C(O)CS(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid?
The InChIKey is XGILPPXYWUFEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S2/c6-5(7,8)14-2-1-9-15(12,13)3-4(10)11/h9H,1-3H2,(H,10,11).
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid?
2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid has a molecular weight of 267.25 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]acetic acid is sourced from PubChem (CID 106426992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).