1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid

C8H12F3NO4S — CID 83068769

IUPAC1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)2-1-3-17(15,16)12-4-6(5-12)7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyFIPSWPHYRXNLEA-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.68
Rot. Bonds5

About 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid

1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid (PubChem CID 83068769) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid
PubChem CID83068769
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)2-1-3-17(15,16)12-4-6(5-12)7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyFIPSWPHYRXNLEA-UHFFFAOYSA-N
XLogP0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid (CID 83068769) is 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid is O=C(O)C1CN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid?
The InChIKey is FIPSWPHYRXNLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)2-1-3-17(15,16)12-4-6(5-12)7(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid?
1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 83068769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).