3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

C16H21F3O5S — CID 88859288

IUPAC3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H21F3O5S/c17-16(18,19)12(6-25(21,22)23)24-15(20)11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-14H,1-6H2,(H,21,22,23)
InChIKeyJQSKJEGVLIHAQJ-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.67
Rot. Bonds4

About 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid

3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (PubChem CID 88859288) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
PubChem CID88859288
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Name3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H21F3O5S/c17-16(18,19)12(6-25(21,22)23)24-15(20)11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-14H,1-6H2,(H,21,22,23)
InChIKeyJQSKJEGVLIHAQJ-UHFFFAOYSA-N
XLogP2.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid (CID 88859288) is 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is JQSKJEGVLIHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S/c17-16(18,19)12(6-25(21,22)23)24-15(20)11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-14H,1-6H2,(H,21,22,23).
What are the key properties of 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 382.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 88859288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).