3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid

C9H14F3NO4S2 — CID 83068767

IUPAC3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)CCCC(F)(F)F)CCSC1
InChIInChI=1S/C9H14F3NO4S2/c10-9(11,12)2-1-5-19(16,17)13-8(7(14)15)3-4-18-6-8/h13H,1-6H2,(H,14,15)
InChIKeyUFXSUOREEMTIPK-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.21
Rot. Bonds6

About 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid

3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid (PubChem CID 83068767) has the molecular formula C9H14F3NO4S2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid
PubChem CID83068767
Molecular FormulaC9H14F3NO4S2
Molecular Weight321.34 g/mol
Exact Mass321.03
IUPAC Name3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)CCCC(F)(F)F)CCSC1
InChIInChI=1S/C9H14F3NO4S2/c10-9(11,12)2-1-5-19(16,17)13-8(7(14)15)3-4-18-6-8/h13H,1-6H2,(H,14,15)
InChIKeyUFXSUOREEMTIPK-UHFFFAOYSA-N
XLogP1.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid (CID 83068767) is 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid is O=C(O)C1(NS(=O)(=O)CCCC(F)(F)F)CCSC1.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid?
The InChIKey is UFXSUOREEMTIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S2/c10-9(11,12)2-1-5-19(16,17)13-8(7(14)15)3-4-18-6-8/h13H,1-6H2,(H,14,15).
What are the key properties of 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid?
3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid has a molecular weight of 321.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfonylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 83068767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).