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

C15H18F4O5S — CID 89040617

IUPAC1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C15H18F4O5S/c16-14(15(17,18)19,25(21,22)23)13(20)24-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,21,22,23)
InChIKeyDPQYIVLDZOZMMP-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.72
Rot. Bonds3

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

1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid (PubChem CID 89040617) has the molecular formula C15H18F4O5S and a molecular weight of 386.36 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid
PubChem CID89040617
Molecular FormulaC15H18F4O5S
Molecular Weight386.36 g/mol
Exact Mass386.08
IUPAC Name1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid
SMILESO=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C15H18F4O5S/c16-14(15(17,18)19,25(21,22)23)13(20)24-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,21,22,23)
InChIKeyDPQYIVLDZOZMMP-UHFFFAOYSA-N
XLogP2.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.72
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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Related Compounds

4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760362
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760363
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760550
1,1-Difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
CID 58091913
1,1,3,3,3-Pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid
CID 58091930
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonate
CID 58122706
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
CID 58122707
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 58445653
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445671
1,1,3,3,3-Pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
CID 58445680
1,1,3,3,3-Pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonic acid
CID 58445681
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58445753

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid?
The IUPAC name of 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid (CID 89040617) is 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid is O=C(OC1CC2CC1C1C3CCC(C3)C21)C(F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid?
The InChIKey is DPQYIVLDZOZMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O5S/c16-14(15(17,18)19,25(21,22)23)13(20)24-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12H,1-5H2,(H,21,22,23).
What are the key properties of 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid?
1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid has a molecular weight of 386.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid is sourced from PubChem (CID 89040617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).