3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid

C13H19F3O5S — CID 88903471

IUPAC3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(CC1CCCC2CCC21)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H19F3O5S/c14-11(13(15,16)22(18,19)20)7-21-12(17)6-9-3-1-2-8-4-5-10(8)9/h8-11H,1-7H2,(H,18,19,20)
InChIKeyCQMIMKDKMLGWBK-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.56
Rot. Bonds6

About 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid

3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 88903471) has the molecular formula C13H19F3O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID88903471
Molecular FormulaC13H19F3O5S
Molecular Weight344.35 g/mol
Exact Mass344.09
IUPAC Name3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(CC1CCCC2CCC21)OCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H19F3O5S/c14-11(13(15,16)22(18,19)20)7-21-12(17)6-9-3-1-2-8-4-5-10(8)9/h8-11H,1-7H2,(H,18,19,20)
InChIKeyCQMIMKDKMLGWBK-UHFFFAOYSA-N
XLogP2.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.56
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[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid (CID 88903471) is 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid is O=C(CC1CCCC2CCC21)OCC(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The InChIKey is CQMIMKDKMLGWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O5S/c14-11(13(15,16)22(18,19)20)7-21-12(17)6-9-3-1-2-8-4-5-10(8)9/h8-11H,1-7H2,(H,18,19,20).
What are the key properties of 3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 344.35 g/mol, XLogP of 2.56, 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[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 88903471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).