1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid

C15H20F2O5S — CID 58122707

IUPAC1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)C(F)(F)S(=O)(=O)O)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H20F2O5S/c1-14(22-13(18)15(16,17)23(19,20)21)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3,(H,19,20,21)
InChIKeyPNGULDAFHWDYMG-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.47
Rot. Bonds3

About 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid (PubChem CID 58122707) has the molecular formula C15H20F2O5S and a molecular weight of 350.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
PubChem CID58122707
Molecular FormulaC15H20F2O5S
Molecular Weight350.38 g/mol
Exact Mass350.10
IUPAC Name1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)C(F)(F)S(=O)(=O)O)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H20F2O5S/c1-14(22-13(18)15(16,17)23(19,20)21)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3,(H,19,20,21)
InChIKeyPNGULDAFHWDYMG-UHFFFAOYSA-N
XLogP2.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.47
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-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid (CID 58122707) is 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid is CC1(OC(=O)C(F)(F)S(=O)(=O)O)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is PNGULDAFHWDYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5S/c1-14(22-13(18)15(16,17)23(19,20)21)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12H,2-6H2,1H3,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 350.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 58122707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).