1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid

C9H12F4O3S — CID 89369477

IUPAC1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C9H12F4O3S/c10-8(11,9(12,13)17(15)16)6-2-5-1-4(6)3-7(5)14/h4-7,14H,1-3H2,(H,15,16)
InChIKeyYIEWZFQDDIEKLJ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.84
Rot. Bonds3

About 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid

1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid (PubChem CID 89369477) has the molecular formula C9H12F4O3S and a molecular weight of 276.25 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid
PubChem CID89369477
Molecular FormulaC9H12F4O3S
Molecular Weight276.25 g/mol
Exact Mass276.04
IUPAC Name1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C1CC2CC1CC2O
InChIInChI=1S/C9H12F4O3S/c10-8(11,9(12,13)17(15)16)6-2-5-1-4(6)3-7(5)14/h4-7,14H,1-3H2,(H,15,16)
InChIKeyYIEWZFQDDIEKLJ-UHFFFAOYSA-N
XLogP1.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid (CID 89369477) is 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid is O=S(O)C(F)(F)C(F)(F)C1CC2CC1CC2O.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid?
The InChIKey is YIEWZFQDDIEKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O3S/c10-8(11,9(12,13)17(15)16)6-2-5-1-4(6)3-7(5)14/h4-7,14H,1-3H2,(H,15,16).
What are the key properties of 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid?
1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid has a molecular weight of 276.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfinic acid is sourced from PubChem (CID 89369477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).