[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate

C10H14F4O3S — CID 58435996

IUPAC[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C10H14F4O3S/c1-18(15,16)17-8-4-5-2-6(8)3-7(5)10(13,14)9(11)12/h5-9H,2-4H2,1H3
InChIKeyPCWCOXKGUUCTLQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.28
Rot. Bonds4

About [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate

[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate (PubChem CID 58435996) has the molecular formula C10H14F4O3S and a molecular weight of 290.28 g/mol. Its IUPAC name is [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
PubChem CID58435996
Molecular FormulaC10H14F4O3S
Molecular Weight290.28 g/mol
Exact Mass290.06
IUPAC Name[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C10H14F4O3S/c1-18(15,16)17-8-4-5-2-6(8)3-7(5)10(13,14)9(11)12/h5-9H,2-4H2,1H3
InChIKeyPCWCOXKGUUCTLQ-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Exo-5-fluoro-exo-2-trifluoromethylsulfonyloxy-norbornane
CID 129741914
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) butane-2-sulfonate
CID 20811133
(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) butane-2-sulfonate
CID 20811134
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) ethenesulfonate
CID 20811136
[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58021708
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445676
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445677
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonate
CID 58445710
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445775
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445776
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445779
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445780

Frequently Asked Questions

What is the IUPAC name of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The IUPAC name of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate (CID 58435996) is [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate.
What is the SMILES notation for [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The canonical SMILES for [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate is CS(=O)(=O)OC1CC2CC1CC2C(F)(F)C(F)F.
What is the InChIKey of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
The InChIKey is PCWCOXKGUUCTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F4O3S/c1-18(15,16)17-8-4-5-2-6(8)3-7(5)10(13,14)9(11)12/h5-9H,2-4H2,1H3.
What are the key properties of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate?
[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate has a molecular weight of 290.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate is sourced from PubChem (CID 58435996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).