1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate

C14H19F4O4S- — CID 89369480

IUPAC1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H20F4O4S/c15-13(16,14(17,18)23(19)20)10-6-9-5-8(10)7-11(9)22-12-3-1-2-4-21-12/h8-12H,1-7H2,(H,19,20)/p-1
InChIKeyQNPZTYBIAYZYGW-UHFFFAOYSA-M
MW359.36 g/mol
LogP3.05
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate

1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate (PubChem CID 89369480) has the molecular formula C14H19F4O4S- and a molecular weight of 359.36 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate
PubChem CID89369480
Molecular FormulaC14H19F4O4S-
Molecular Weight359.36 g/mol
Exact Mass359.09
IUPAC Name1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H20F4O4S/c15-13(16,14(17,18)23(19)20)10-6-9-5-8(10)7-11(9)22-12-3-1-2-4-21-12/h8-12H,1-7H2,(H,19,20)/p-1
InChIKeyQNPZTYBIAYZYGW-UHFFFAOYSA-M
XLogP3.05
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate (CID 89369480) is 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate is O=S([O-])C(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate?
The InChIKey is QNPZTYBIAYZYGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F4O4S/c15-13(16,14(17,18)23(19)20)10-6-9-5-8(10)7-11(9)22-12-3-1-2-4-21-12/h8-12H,1-7H2,(H,19,20)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate?
1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate has a molecular weight of 359.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate is sourced from PubChem (CID 89369480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).