2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate

C9H12F3O3S- — CID 59628556

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C9H13F3O3S/c10-8(16(13,14)15)9(11,12)7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,13,14,15)/p-1
InChIKeyYBVVCESXBKEQDS-UHFFFAOYSA-M
MW257.25 g/mol
LogP1.90
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate

2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate (PubChem CID 59628556) has the molecular formula C9H12F3O3S- and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate
PubChem CID59628556
Molecular FormulaC9H12F3O3S-
Molecular Weight257.25 g/mol
Exact Mass257.05
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C9H13F3O3S/c10-8(16(13,14)15)9(11,12)7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,13,14,15)/p-1
InChIKeyYBVVCESXBKEQDS-UHFFFAOYSA-M
XLogP1.90
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol
CID 88533789
2-(1,1-difluoroethyl)bicyclo[2.2.1]heptane
CID 68641749
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
CID 123809858
2-[benzenesulfonyl(difluoro)methyl]bicyclo[2.2.1]heptane
CID 163297766
2-(1,1,1-trifluoro-2-methylpropan-2-yl)bicyclo[2.2.1]heptane
CID 118360310
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane
CID 89413784
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 58958840
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate (CID 59628556) is 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate is O=S(=O)([O-])C(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate?
The InChIKey is YBVVCESXBKEQDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13F3O3S/c10-8(16(13,14)15)9(11,12)7-4-5-1-2-6(7)3-5/h5-8H,1-4H2,(H,13,14,15)/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate?
2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate has a molecular weight of 257.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 59628556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).