1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid

C15H20F4O3S — CID 59409403

IUPAC1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid
SMILESO=S(=O)(O)C(F)(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C15H20F4O3S/c16-14(15(17,18)19,23(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,20,21,22)
InChIKeyITZXLTMZYNMRQJ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.81
Rot. Bonds3

About 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid

1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid (PubChem CID 59409403) has the molecular formula C15H20F4O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid
PubChem CID59409403
Molecular FormulaC15H20F4O3S
Molecular Weight356.38 g/mol
Exact Mass356.11
IUPAC Name1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid
SMILESO=S(=O)(O)C(F)(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C15H20F4O3S/c16-14(15(17,18)19,23(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,20,21,22)
InChIKeyITZXLTMZYNMRQJ-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid?
The IUPAC name of 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid (CID 59409403) is 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid is O=S(=O)(O)C(F)(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid?
The InChIKey is ITZXLTMZYNMRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O3S/c16-14(15(17,18)19,23(20,21)22)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,20,21,22).
What are the key properties of 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid?
1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid has a molecular weight of 356.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonic acid is sourced from PubChem (CID 59409403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).