1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid

C14H20F4O3S — CID 175062850

IUPAC1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(C(F)C(F)C(F)F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20F4O3S/c15-11(12(16)14(17)18)13(22(19,20)21)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-14H,1-5H2,(H,19,20,21)
InChIKeyAVTOXYQERGZCPZ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.26
Rot. Bonds5

About 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid

1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid (PubChem CID 175062850) has the molecular formula C14H20F4O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid
PubChem CID175062850
Molecular FormulaC14H20F4O3S
Molecular Weight344.37 g/mol
Exact Mass344.11
IUPAC Name1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(C(F)C(F)C(F)F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20F4O3S/c15-11(12(16)14(17)18)13(22(19,20)21)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-14H,1-5H2,(H,19,20,21)
InChIKeyAVTOXYQERGZCPZ-UHFFFAOYSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid (CID 175062850) is 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid is O=S(=O)(O)C(C(F)C(F)C(F)F)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid?
The InChIKey is AVTOXYQERGZCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O3S/c15-11(12(16)14(17)18)13(22(19,20)21)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-14H,1-5H2,(H,19,20,21).
What are the key properties of 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid?
1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid has a molecular weight of 344.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-2,3,4,4-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 175062850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).