1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid

C17H21F5O6S — CID 58091930

IUPAC1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid
SMILESO=C(COC1CC2CC1C1C3CCC(C3)C21)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H21F5O6S/c18-16(19,20)15(17(21,22)29(24,25)26)28-12(23)6-27-11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-15H,1-6H2,(H,24,25,26)
InChIKeyVFBBERMQBQEMIH-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.03
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid (PubChem CID 58091930) has the molecular formula C17H21F5O6S and a molecular weight of 448.41 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid
PubChem CID58091930
Molecular FormulaC17H21F5O6S
Molecular Weight448.41 g/mol
Exact Mass448.10
IUPAC Name1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid
SMILESO=C(COC1CC2CC1C1C3CCC(C3)C21)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H21F5O6S/c18-16(19,20)15(17(21,22)29(24,25)26)28-12(23)6-27-11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-15H,1-6H2,(H,24,25,26)
InChIKeyVFBBERMQBQEMIH-UHFFFAOYSA-N
XLogP3.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760363
1,1,3,3,3-Pentafluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxypropane-1-sulfonic acid
CID 58091847
1,1-Difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
CID 58091913
1,1-Difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
CID 58122707
4-Tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonate
CID 59660401
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfonic acid
CID 59660402
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethanesulfonic acid
CID 87141584
1,1,1,2-Tetrafluoro-3-oxo-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propane-2-sulfonic acid
CID 89040617
2,3,3,4,4,4-Hexafluoro-1-oxo-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)butane-2-sulfonic acid
CID 89040658
1,1-Difluoro-3-oxo-3-(8-tricyclo[5.2.1.02,6]decanyloxy)propane-1-sulfonic acid
CID 89565752
1,1-Difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethanesulfinic acid
CID 123471266

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 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) is 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid is O=C(COC1CC2CC1C1C3CCC(C3)C21)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid?
The InChIKey is VFBBERMQBQEMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O6S/c18-16(19,20)15(17(21,22)29(24,25)26)28-12(23)6-27-11-5-9-4-10(11)14-8-2-1-7(3-8)13(9)14/h7-11,13-15H,1-6H2,(H,24,25,26).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid has a molecular weight of 448.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 58091930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).