1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid

C13H19F3O4S — CID 90071046

IUPAC1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)COC1CC2CC1C1CCCC21
InChIInChI=1S/C13H19F3O4S/c14-12(13(15,16)21(17,18)19)6-20-11-5-7-4-10(11)9-3-1-2-8(7)9/h7-12H,1-6H2,(H,17,18,19)
InChIKeyBURLHDYKQHKQIK-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.65
Rot. Bonds5

About 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid

1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid (PubChem CID 90071046) has the molecular formula C13H19F3O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid
PubChem CID90071046
Molecular FormulaC13H19F3O4S
Molecular Weight328.35 g/mol
Exact Mass328.10
IUPAC Name1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)COC1CC2CC1C1CCCC21
InChIInChI=1S/C13H19F3O4S/c14-12(13(15,16)21(17,18)19)6-20-11-5-7-4-10(11)9-3-1-2-8(7)9/h7-12H,1-6H2,(H,17,18,19)
InChIKeyBURLHDYKQHKQIK-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid (CID 90071046) is 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)COC1CC2CC1C1CCCC21.
What is the InChIKey of 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid?
The InChIKey is BURLHDYKQHKQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4S/c14-12(13(15,16)21(17,18)19)6-20-11-5-7-4-10(11)9-3-1-2-8(7)9/h7-12H,1-6H2,(H,17,18,19).
What are the key properties of 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid?
1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid has a molecular weight of 328.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 90071046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).