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

C14H20F4O4S — CID 89369481

IUPAC1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid
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)
InChIKeyQNPZTYBIAYZYGW-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.39
Rot. Bonds5

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

1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid (PubChem CID 89369481) has the molecular formula C14H20F4O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid
PubChem CID89369481
Molecular FormulaC14H20F4O4S
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid
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)
InChIKeyQNPZTYBIAYZYGW-UHFFFAOYSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 89136997
2-(oxan-2-yloxy)cyclopentan-1-ol
CID 86732994
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698
(3S,3aS,6R,6aS)-6-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 59018729
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
[(1R,2R,4S,7S,9R,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
CID 94037251
[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
CID 124783280
3-(oxan-2-yloxy)cyclobutan-1-ol
CID 155584587
2-[(1S,2S)-2-methylcyclohexyl]oxyoxane
CID 10104198
2-(7-bicyclo[2.2.1]hepta-2,5-dienyloxy)oxane
CID 131843933
(1R)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
CID 67582967

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]ethanesulfinic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid (CID 89369481) is 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid 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]ethanesulfinic acid?
The InChIKey is QNPZTYBIAYZYGW-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid?
1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinic acid has a molecular weight of 360.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]ethanesulfinic acid is sourced from PubChem (CID 89369481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).