3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C14H18F6O5S2 — CID 58122697

IUPAC3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18F6O5S2/c15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,23,24,25)
InChIKeyZJVHTPOBJXNYRI-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.33
Rot. Bonds6

About 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58122697) has the molecular formula C14H18F6O5S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58122697
Molecular FormulaC14H18F6O5S2
Molecular Weight444.42 g/mol
Exact Mass444.05
IUPAC Name3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18F6O5S2/c15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,23,24,25)
InChIKeyZJVHTPOBJXNYRI-UHFFFAOYSA-N
XLogP3.33
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.33
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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Related Compounds

2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082493
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1,1,2,2,3,3-Hexafluoro-3-(2,2,2-tricyclohexylethylsulfonyl)propane-1-sulfonate
CID 58122710
3-(2-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122737
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
1-Fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584326
1-Fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
CID 59584360
1-Fluoro-3-[methylsulfonyl-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonylmethyl]sulfonyladamantane
CID 59584361
3-(1-Adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88575540
1-(1-Adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid
CID 89236167
3-(1-Adamantylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89996281
3-(1-Adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid
CID 91062933

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58122697) is 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is ZJVHTPOBJXNYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O5S2/c15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,23,24,25).
What are the key properties of 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 444.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58122697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).