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

C14H20F4O3S — CID 89236167

IUPAC1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20F4O3S/c15-12(16)14(17,18)7-11(22(19,20)21)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12H,1-7H2,(H,19,20,21)
InChIKeyCJXKVNIWBWKKJC-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.75
Rot. Bonds5

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

1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid (PubChem CID 89236167) has the molecular formula C14H20F4O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid
PubChem CID89236167
Molecular FormulaC14H20F4O3S
Molecular Weight344.37 g/mol
Exact Mass344.11
IUPAC Name1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20F4O3S/c15-12(16)14(17,18)7-11(22(19,20)21)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12H,1-7H2,(H,19,20,21)
InChIKeyCJXKVNIWBWKKJC-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-Adamantylmethylsulfonic acid
CID 88865238
1-Adamantyl(difluoro)methanesulfonic acid
CID 23082464
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082466
2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082468
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082493
N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 58031145
2-(1-Adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
CID 58070705
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfonate
CID 59471130
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
1-Adamantyl(difluoro)methanesulfonate
CID 59660378

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid (CID 89236167) is 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid is O=S(=O)(O)C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid?
The InChIKey is CJXKVNIWBWKKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O3S/c15-12(16)14(17,18)7-11(22(19,20)21)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-12H,1-7H2,(H,19,20,21).
What are the key properties of 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid?
1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid has a molecular weight of 344.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 89236167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).