1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid

C16H22F2O6S — CID 58091913

IUPAC1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
SMILESO=C(COC1CC2CC1C1C3CCC(C3)C21)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H22F2O6S/c17-16(18,25(20,21)22)7-24-13(19)6-23-12-5-10-4-11(12)15-9-2-1-8(3-9)14(10)15/h8-12,14-15H,1-7H2,(H,20,21,22)
InChIKeyQIIFQSHCBOXMPH-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.10
Rot. Bonds6

About 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid (PubChem CID 58091913) has the molecular formula C16H22F2O6S and a molecular weight of 380.41 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
PubChem CID58091913
Molecular FormulaC16H22F2O6S
Molecular Weight380.41 g/mol
Exact Mass380.11
IUPAC Name1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid
SMILESO=C(COC1CC2CC1C1C3CCC(C3)C21)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H22F2O6S/c17-16(18,25(20,21)22)7-24-13(19)6-23-12-5-10-4-11(12)15-9-2-1-8(3-9)14(10)15/h8-12,14-15H,1-7H2,(H,20,21,22)
InChIKeyQIIFQSHCBOXMPH-UHFFFAOYSA-N
XLogP2.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.10
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-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid with MolForge

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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-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091860
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-oxoethanesulfonic acid
CID 58122707
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-Difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid
CID 87141658
2-[2-[(2-Butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141659
1,1-Difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 87141701
2-[2-[(2-Ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141773

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid (CID 58091913) is 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid is O=C(COC1CC2CC1C1C3CCC(C3)C21)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid?
The InChIKey is QIIFQSHCBOXMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O6S/c17-16(18,25(20,21)22)7-24-13(19)6-23-12-5-10-4-11(12)15-9-2-1-8(3-9)14(10)15/h8-12,14-15H,1-7H2,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid has a molecular weight of 380.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 58091913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).