1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid

C11H14F4O5S2 — CID 162504044

IUPAC1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2CCC1S2
InChIInChI=1S/C11H14F4O5S2/c12-10(13,11(14,15)22(17,18)19)3-4-20-9(16)7-5-6-1-2-8(7)21-6/h6-8H,1-5H2,(H,17,18,19)
InChIKeyCEJFIOPLUMDORH-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.32
Rot. Bonds6

About 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid (PubChem CID 162504044) has the molecular formula C11H14F4O5S2 and a molecular weight of 366.35 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
PubChem CID162504044
Molecular FormulaC11H14F4O5S2
Molecular Weight366.35 g/mol
Exact Mass366.02
IUPAC Name1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2CCC1S2
InChIInChI=1S/C11H14F4O5S2/c12-10(13,11(14,15)22(17,18)19)3-4-20-9(16)7-5-6-1-2-8(7)21-6/h6-8H,1-5H2,(H,17,18,19)
InChIKeyCEJFIOPLUMDORH-UHFFFAOYSA-N
XLogP2.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid (CID 162504044) is 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2CCC1S2.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid?
The InChIKey is CEJFIOPLUMDORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4O5S2/c12-10(13,11(14,15)22(17,18)19)3-4-20-9(16)7-5-6-1-2-8(7)21-6/h6-8H,1-5H2,(H,17,18,19).
What are the key properties of 1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid has a molecular weight of 366.35 g/mol, XLogP of 2.32, 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-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid is sourced from PubChem (CID 162504044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).