1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid

C15H20F2O5S — CID 59409345

IUPAC1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid
SMILESO=C(OCC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O5S/c16-15(17,23(19,20)21)14(18)22-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,19,20,21)
InChIKeyBFLDWHNLEUVUQB-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.33
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid (PubChem CID 59409345) has the molecular formula C15H20F2O5S and a molecular weight of 350.38 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid
PubChem CID59409345
Molecular FormulaC15H20F2O5S
Molecular Weight350.38 g/mol
Exact Mass350.10
IUPAC Name1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid
SMILESO=C(OCC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O5S/c16-15(17,23(19,20)21)14(18)22-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,19,20,21)
InChIKeyBFLDWHNLEUVUQB-UHFFFAOYSA-N
XLogP2.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid (CID 59409345) is 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid is O=C(OCC1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid?
The InChIKey is BFLDWHNLEUVUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5S/c16-15(17,23(19,20)21)14(18)22-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h7-13H,1-6H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid has a molecular weight of 350.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethoxy)ethanesulfonic acid is sourced from PubChem (CID 59409345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).