1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid

C12H18F4O6S2 — CID 87402846

IUPAC1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
SMILESCC(C)S(=O)(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C12H18F4O6S2/c1-6(2)23(17,18)22-10-5-7-3-8(10)9(4-7)11(13,14)12(15,16)24(19,20)21/h6-10H,3-5H2,1-2H3,(H,19,20,21)
InChIKeyORCVHAQSZWOTDV-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.27
Rot. Bonds6

About 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid (PubChem CID 87402846) has the molecular formula C12H18F4O6S2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
PubChem CID87402846
Molecular FormulaC12H18F4O6S2
Molecular Weight398.40 g/mol
Exact Mass398.05
IUPAC Name1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
SMILESCC(C)S(=O)(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C12H18F4O6S2/c1-6(2)23(17,18)22-10-5-7-3-8(10)9(4-7)11(13,14)12(15,16)24(19,20)21/h6-10H,3-5H2,1-2H3,(H,19,20,21)
InChIKeyORCVHAQSZWOTDV-UHFFFAOYSA-N
XLogP2.27
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid (CID 87402846) is 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid is CC(C)S(=O)(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)O)C2.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
The InChIKey is ORCVHAQSZWOTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O6S2/c1-6(2)23(17,18)22-10-5-7-3-8(10)9(4-7)11(13,14)12(15,16)24(19,20)21/h6-10H,3-5H2,1-2H3,(H,19,20,21).
What are the key properties of 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid has a molecular weight of 398.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(6-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid is sourced from PubChem (CID 87402846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).