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

C14H19F4O5S- — CID 58445751

IUPAC1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24(19,20)21)10-6-9-5-8(10)7-11(9)23-12-3-1-2-4-22-12/h8-12H,1-7H2,(H,19,20,21)/p-1
InChIKeyZXFUJPKCRGALKA-UHFFFAOYSA-M
MW375.36 g/mol
LogP2.72
Rot. Bonds5

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

1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (PubChem CID 58445751) has the molecular formula C14H19F4O5S- and a molecular weight of 375.36 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
PubChem CID58445751
Molecular FormulaC14H19F4O5S-
Molecular Weight375.36 g/mol
Exact Mass375.09
IUPAC Name1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24(19,20)21)10-6-9-5-8(10)7-11(9)23-12-3-1-2-4-22-12/h8-12H,1-7H2,(H,19,20,21)/p-1
InChIKeyZXFUJPKCRGALKA-UHFFFAOYSA-M
XLogP2.72
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 58021693
2-[[5-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 58021730
2-[[5-(1,1,2,2-Tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 58435928
2-[[5-(2,2-Difluoroethyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 58436076
1,1,2,2-Tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445752
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445760
2-[[5-(2,2-Difluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 71263559
1,1-Difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 88902059
2-[[5-(1,1,2,2-Tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 89136997
1,1,2,2-Tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate
CID 89369480
2-[Difluoro-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl]-2-fluorothiirane 1,1-dioxide
CID 90748811
2,3-Difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol
CID 91460976

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]ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (CID 58445751) is 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is O=S(=O)([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]ethanesulfonate?
The InChIKey is ZXFUJPKCRGALKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F4O5S/c15-13(16,14(17,18)24(19,20)21)10-6-9-5-8(10)7-11(9)23-12-3-1-2-4-22-12/h8-12H,1-7H2,(H,19,20,21)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
1,1,2,2-tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate has a molecular weight of 375.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]ethanesulfonate is sourced from PubChem (CID 58445751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).