3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate

C12H16F3O5S- — CID 58422477

IUPAC3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESO=C(CC1CC2CCC1C2)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H17F3O5S/c13-10(12(14,15)21(17,18)19)6-20-11(16)5-9-4-7-1-2-8(9)3-7/h7-10H,1-6H2,(H,17,18,19)/p-1
InChIKeyTVRXXACVTUJICB-UHFFFAOYSA-M
MW329.32 g/mol
LogP1.83
Rot. Bonds6

About 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate

3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 58422477) has the molecular formula C12H16F3O5S- and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate
PubChem CID58422477
Molecular FormulaC12H16F3O5S-
Molecular Weight329.32 g/mol
Exact Mass329.07
IUPAC Name3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESO=C(CC1CC2CCC1C2)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H17F3O5S/c13-10(12(14,15)21(17,18)19)6-20-11(16)5-9-4-7-1-2-8(9)3-7/h7-10H,1-6H2,(H,17,18,19)/p-1
InChIKeyTVRXXACVTUJICB-UHFFFAOYSA-M
XLogP1.83
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate with MolForge

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Related Compounds

ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate
CID 20587145
2-(3-Cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 57673593
2-(3-Cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 57673594
2-(3-Carboxybicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 57673599
3-(1,1,1,3,3-Pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 57673600
1,1,3,3,3-Pentafluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonate
CID 57673618
1,1,3,3,3-Pentafluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid
CID 57673619
4-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 57793647
4-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 57793648
Sodium;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate
CID 57872248
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 57872249

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate (CID 58422477) is 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate is O=C(CC1CC2CCC1C2)OCC(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The InChIKey is TVRXXACVTUJICB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17F3O5S/c13-10(12(14,15)21(17,18)19)6-20-11(16)5-9-4-7-1-2-8(9)3-7/h7-10H,1-6H2,(H,17,18,19)/p-1.
What are the key properties of 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 329.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate is sourced from PubChem (CID 58422477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).