2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C12H15F9O3S2 — CID 162622927

IUPAC2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCSC1CC2CCC1C2.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H14S.C4HF9O3S/c1-9-8-5-6-2-3-7(8)4-6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-8H,2-5H2,1H3;(H,14,15,16)
InChIKeyQAJYPCILUFIGSC-UHFFFAOYSA-N
MW442.37 g/mol
LogP4.84
Rot. Bonds4

About 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 162622927) has the molecular formula C12H15F9O3S2 and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID162622927
Molecular FormulaC12H15F9O3S2
Molecular Weight442.37 g/mol
Exact Mass442.03
IUPAC Name2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCSC1CC2CCC1C2.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H14S.C4HF9O3S/c1-9-8-5-6-2-3-7(8)4-6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-8H,2-5H2,1H3;(H,14,15,16)
InChIKeyQAJYPCILUFIGSC-UHFFFAOYSA-N
XLogP4.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 162622927) is 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CSC1CC2CCC1C2.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is QAJYPCILUFIGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S.C4HF9O3S/c1-9-8-5-6-2-3-7(8)4-6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-8H,2-5H2,1H3;(H,14,15,16).
What are the key properties of 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 442.37 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbicyclo[2.2.1]heptane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 162622927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).