3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid

C9H13F3O6S — CID 91598779

IUPAC3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid
SMILESO=C(O)C(CC1CCCOC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O6S/c10-9(11,12)19(15,16)18-7(8(13)14)4-6-2-1-3-17-5-6/h6-7H,1-5H2,(H,13,14)
InChIKeyKHKFOSBIQYACRG-UHFFFAOYSA-N
MW306.26 g/mol
LogP1.12
Rot. Bonds5

About 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid

3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid (PubChem CID 91598779) has the molecular formula C9H13F3O6S and a molecular weight of 306.26 g/mol. Its IUPAC name is 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid.

Molecular Properties

Compound Name3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid
PubChem CID91598779
Molecular FormulaC9H13F3O6S
Molecular Weight306.26 g/mol
Exact Mass306.04
IUPAC Name3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid
SMILESO=C(O)C(CC1CCCOC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O6S/c10-9(11,12)19(15,16)18-7(8(13)14)4-6-2-1-3-17-5-6/h6-7H,1-5H2,(H,13,14)
InChIKeyKHKFOSBIQYACRG-UHFFFAOYSA-N
XLogP1.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid
CID 129372190
methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
CID 76786035
4-amino-5-(oxan-3-yl)pentanoic acid
CID 63741616
2-fluoro-3-(oxan-3-yl)propan-1-amine
CID 105431675
2-(oxan-3-ylmethylsulfamoyl)propanoic acid
CID 61457739
[(1S)-1-cyano-2-(oxan-3-yl)ethyl]-methylcarbamic acid
CID 67079210
2-(oxolan-3-yl)ethyl trifluoromethanesulfonate
CID 174529412
1-(oxolan-3-yl)ethyl trifluoromethanesulfonate
CID 102621715
[(2S)-1-(methylamino)-3-(oxan-3-yl)propan-2-yl]carbamic acid
CID 67366140
oxan-3-amine;2,2,2-trifluoroacetic acid
CID 78048070
2,2-difluoro-3-(oxan-3-yl)propan-1-ol
CID 105438580
2-(oxan-3-ylsulfonyl)butanoic acid
CID 107134773

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid?
The IUPAC name of 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid (CID 91598779) is 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid.
What is the SMILES notation for 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid?
The canonical SMILES for 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid is O=C(O)C(CC1CCCOC1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid?
The InChIKey is KHKFOSBIQYACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O6S/c10-9(11,12)19(15,16)18-7(8(13)14)4-6-2-1-3-17-5-6/h6-7H,1-5H2,(H,13,14).
What are the key properties of 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid?
3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid has a molecular weight of 306.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid is sourced from PubChem (CID 91598779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).