2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid

C14H21F3O5S — CID 162607525

IUPAC2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(CCC1CC2CCC(C1)C2)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C14H21F3O5S/c15-14(16,17)12(8-23(19,20)21)22-13(18)4-3-11-6-9-1-2-10(5-9)7-11/h9-12H,1-8H2,(H,19,20,21)
InChIKeyJPOYHTKAARSLTR-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.95
Rot. Bonds6

About 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid

2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 162607525) has the molecular formula C14H21F3O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID162607525
Molecular FormulaC14H21F3O5S
Molecular Weight358.38 g/mol
Exact Mass358.11
IUPAC Name2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(CCC1CC2CCC(C1)C2)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C14H21F3O5S/c15-14(16,17)12(8-23(19,20)21)22-13(18)4-3-11-6-9-1-2-10(5-9)7-11/h9-12H,1-8H2,(H,19,20,21)
InChIKeyJPOYHTKAARSLTR-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.95
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 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid (CID 162607525) is 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid is O=C(CCC1CC2CCC(C1)C2)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is JPOYHTKAARSLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O5S/c15-14(16,17)12(8-23(19,20)21)22-13(18)4-3-11-6-9-1-2-10(5-9)7-11/h9-12H,1-8H2,(H,19,20,21).
What are the key properties of 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid?
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 358.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 162607525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).