1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid

C14H18F4O4S — CID 58445653

IUPAC1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C14H18F4O4S/c15-13(16,14(17,18)23(20,21)22)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6/h5-12,19H,1-4H2,(H,20,21,22)
InChIKeyDYXHJHQYMLDZFP-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.39
Rot. Bonds3

About 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid (PubChem CID 58445653) has the molecular formula C14H18F4O4S and a molecular weight of 358.35 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
PubChem CID58445653
Molecular FormulaC14H18F4O4S
Molecular Weight358.35 g/mol
Exact Mass358.09
IUPAC Name1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21
InChIInChI=1S/C14H18F4O4S/c15-13(16,14(17,18)23(20,21)22)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6/h5-12,19H,1-4H2,(H,20,21,22)
InChIKeyDYXHJHQYMLDZFP-UHFFFAOYSA-N
XLogP2.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]pentane-3-sulfonate
CID 20743854
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 58445652
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid
CID 58445711
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445779
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445780
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid
CID 59660402
1,1,2,2-Tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402832
1,1-Difluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87588348
Difluoro-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87588646
1,1,2,2-Tetrafluoro-2-(4-hydroxy-9-tricyclo[6.2.1.02,7]undecanyl)ethanesulfonic acid
CID 88902183
1,1,1,2-Tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid
CID 89040617
1,1,2,2-Tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid
CID 89062353

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid (CID 58445653) is 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CC1C1C3CC(O)C(C3)C21.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid?
The InChIKey is DYXHJHQYMLDZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4O4S/c15-13(16,14(17,18)23(20,21)22)9-3-5-1-7(9)11-6-2-8(12(5)11)10(19)4-6/h5-12,19H,1-4H2,(H,20,21,22).
What are the key properties of 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid has a molecular weight of 358.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid is sourced from PubChem (CID 58445653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).