1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid

C15H21F3O5S — CID 88903302

IUPAC1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OCC(F)C(F)(F)S(=O)(=O)O)C12CC3CCCC(C1)C(C3)C2
InChIInChI=1S/C15H21F3O5S/c16-12(15(17,18)24(20,21)22)8-23-13(19)14-5-9-2-1-3-10(6-14)11(4-9)7-14/h9-12H,1-8H2,(H,20,21,22)
InChIKeyFBSJBPAMBLPWAJ-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.95
Rot. Bonds5

About 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid

1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid (PubChem CID 88903302) has the molecular formula C15H21F3O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
PubChem CID88903302
Molecular FormulaC15H21F3O5S
Molecular Weight370.39 g/mol
Exact Mass370.11
IUPAC Name1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OCC(F)C(F)(F)S(=O)(=O)O)C12CC3CCCC(C1)C(C3)C2
InChIInChI=1S/C15H21F3O5S/c16-12(15(17,18)24(20,21)22)8-23-13(19)14-5-9-2-1-3-10(6-14)11(4-9)7-14/h9-12H,1-8H2,(H,20,21,22)
InChIKeyFBSJBPAMBLPWAJ-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
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 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid (CID 88903302) is 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid is O=C(OCC(F)C(F)(F)S(=O)(=O)O)C12CC3CCCC(C1)C(C3)C2.
What is the InChIKey of 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is FBSJBPAMBLPWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O5S/c16-12(15(17,18)24(20,21)22)8-23-13(19)14-5-9-2-1-3-10(6-14)11(4-9)7-14/h9-12H,1-8H2,(H,20,21,22).
What are the key properties of 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid?
1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 370.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 88903302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).