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

C17H22F2O7S — CID 58091860

IUPAC1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid
SMILESO=C(COC(=O)C1CC2CC1C1C3CCC(C3)C21)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H22F2O7S/c18-17(19,27(22,23)24)7-26-13(20)6-25-16(21)12-5-10-4-11(12)15-9-2-1-8(3-9)14(10)15/h8-12,14-15H,1-7H2,(H,22,23,24)
InChIKeyKABLLOXFVXMTDD-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.87
Rot. Bonds6

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

1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid (PubChem CID 58091860) has the molecular formula C17H22F2O7S and a molecular weight of 408.42 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid
PubChem CID58091860
Molecular FormulaC17H22F2O7S
Molecular Weight408.42 g/mol
Exact Mass408.11
IUPAC Name1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid
SMILESO=C(COC(=O)C1CC2CC1C1C3CCC(C3)C21)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H22F2O7S/c18-17(19,27(22,23)24)7-26-13(20)6-25-16(21)12-5-10-4-11(12)15-9-2-1-8(3-9)14(10)15/h8-12,14-15H,1-7H2,(H,22,23,24)
InChIKeyKABLLOXFVXMTDD-UHFFFAOYSA-N
XLogP1.87
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid (CID 58091860) is 1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid is O=C(COC(=O)C1CC2CC1C1C3CCC(C3)C21)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid?
The InChIKey is KABLLOXFVXMTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O7S/c18-17(19,27(22,23)24)7-26-13(20)6-25-16(21)12-5-10-4-11(12)15-9-2-1-8(3-9)14(10)15/h8-12,14-15H,1-7H2,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid has a molecular weight of 408.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 58091860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).