3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid

C12H17F3O5S — CID 58422478

IUPAC3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(CC1CC2CCC1C2)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H17F3O5S/c13-10(12(14,15)21(17,18)19)6-20-11(16)5-9-4-7-1-2-8(9)3-7/h7-10H,1-6H2,(H,17,18,19)
InChIKeyTVRXXACVTUJICB-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.17
Rot. Bonds6

About 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid

3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 58422478) has the molecular formula C12H17F3O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID58422478
Molecular FormulaC12H17F3O5S
Molecular Weight330.32 g/mol
Exact Mass330.07
IUPAC Name3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(CC1CC2CCC1C2)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H17F3O5S/c13-10(12(14,15)21(17,18)19)6-20-11(16)5-9-4-7-1-2-8(9)3-7/h7-10H,1-6H2,(H,17,18,19)
InChIKeyTVRXXACVTUJICB-UHFFFAOYSA-N
XLogP2.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid (CID 58422478) is 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid is O=C(CC1CC2CCC1C2)OCC(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The InChIKey is TVRXXACVTUJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O5S/c13-10(12(14,15)21(17,18)19)6-20-11(16)5-9-4-7-1-2-8(9)3-7/h7-10H,1-6H2,(H,17,18,19).
What are the key properties of 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 330.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 58422478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).