1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid

C14H22F2O6S — CID 134319167

IUPAC1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid
SMILESO=C(CCC1CC2CCCC(O)(C2)C1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F2O6S/c15-14(16,23(19,20)21)9-22-12(17)4-3-11-6-10-2-1-5-13(18,7-10)8-11/h10-11,18H,1-9H2,(H,19,20,21)
InChIKeyVLROXBOJLMYNBD-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.12
Rot. Bonds6

About 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid

1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid (PubChem CID 134319167) has the molecular formula C14H22F2O6S and a molecular weight of 356.39 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid
PubChem CID134319167
Molecular FormulaC14H22F2O6S
Molecular Weight356.39 g/mol
Exact Mass356.11
IUPAC Name1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid
SMILESO=C(CCC1CC2CCCC(O)(C2)C1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F2O6S/c15-14(16,23(19,20)21)9-22-12(17)4-3-11-6-10-2-1-5-13(18,7-10)8-11/h10-11,18H,1-9H2,(H,19,20,21)
InChIKeyVLROXBOJLMYNBD-UHFFFAOYSA-N
XLogP2.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid (CID 134319167) is 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid is O=C(CCC1CC2CCCC(O)(C2)C1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid?
The InChIKey is VLROXBOJLMYNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O6S/c15-14(16,23(19,20)21)9-22-12(17)4-3-11-6-10-2-1-5-13(18,7-10)8-11/h10-11,18H,1-9H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid?
1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid has a molecular weight of 356.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(1-hydroxy-3-bicyclo[3.3.1]nonanyl)propanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 134319167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).