2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide

C13H16F4O5S2 — CID 157133180

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)C=CC=C1
InChIInChI=1S/C9H12F4O3S.C4H4O2S/c10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-7(6)3-1-2-4-7/h5-7H,1-4H2,(H,14,15,16);1-4H
InChIKeyAJHRRYOICLPZKR-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.98
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide (PubChem CID 157133180) has the molecular formula C13H16F4O5S2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
PubChem CID157133180
Molecular FormulaC13H16F4O5S2
Molecular Weight392.39 g/mol
Exact Mass392.04
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)C=CC=C1
InChIInChI=1S/C9H12F4O3S.C4H4O2S/c10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-7(6)3-1-2-4-7/h5-7H,1-4H2,(H,14,15,16);1-4H
InChIKeyAJHRRYOICLPZKR-UHFFFAOYSA-N
XLogP2.98
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide (CID 157133180) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide is O=S(=O)(O)C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)C=CC=C1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide?
The InChIKey is AJHRRYOICLPZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O3S.C4H4O2S/c10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-7(6)3-1-2-4-7/h5-7H,1-4H2,(H,14,15,16);1-4H.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide has a molecular weight of 392.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide is sourced from PubChem (CID 157133180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).