3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid

C13H17F3O8S — CID 167297143

IUPAC3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(O)C1OC(=O)C2C(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CCC12
InChIInChI=1S/C13H17F3O8S/c1-5(17)10-6-2-3-7(9(6)12(19)24-10)11(18)23-8(13(14,15)16)4-25(20,21)22/h5-10,17H,2-4H2,1H3,(H,20,21,22)
InChIKeyHCCGSILJNWWFRF-UHFFFAOYSA-N
MW390.33 g/mol
LogP0.30
Rot. Bonds5

About 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 167297143) has the molecular formula C13H17F3O8S and a molecular weight of 390.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid
PubChem CID167297143
Molecular FormulaC13H17F3O8S
Molecular Weight390.33 g/mol
Exact Mass390.06
IUPAC Name3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(O)C1OC(=O)C2C(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CCC12
InChIInChI=1S/C13H17F3O8S/c1-5(17)10-6-2-3-7(9(6)12(19)24-10)11(18)23-8(13(14,15)16)4-25(20,21)22/h5-10,17H,2-4H2,1H3,(H,20,21,22)
InChIKeyHCCGSILJNWWFRF-UHFFFAOYSA-N
XLogP0.30
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid (CID 167297143) is 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid is CC(O)C1OC(=O)C2C(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CCC12.
What is the InChIKey of 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is HCCGSILJNWWFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O8S/c1-5(17)10-6-2-3-7(9(6)12(19)24-10)11(18)23-8(13(14,15)16)4-25(20,21)22/h5-10,17H,2-4H2,1H3,(H,20,21,22).
What are the key properties of 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 390.33 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[1-(1-hydroxyethyl)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 167297143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).