3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid

C13H19F3O3S — CID 91062933

IUPAC3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C13H19F3O3S/c14-13(15,16)11(20(17,18)19)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11H,1-7H2,(H,17,18,19)
InChIKeyWPYZDCRBZUJZCR-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.41
Rot. Bonds3

About 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid

3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid (PubChem CID 91062933) has the molecular formula C13H19F3O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid
PubChem CID91062933
Molecular FormulaC13H19F3O3S
Molecular Weight312.35 g/mol
Exact Mass312.10
IUPAC Name3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C13H19F3O3S/c14-13(15,16)11(20(17,18)19)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11H,1-7H2,(H,17,18,19)
InChIKeyWPYZDCRBZUJZCR-UHFFFAOYSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.41
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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Related Compounds

(Adamantan-1-yl)methanesulfonyl chloride
CID 84083477
2-(Adamantan-1-yl)ethane-1-sulfonyl chloride
CID 84083481
1-Adamantylmethylsulfonic acid
CID 88865238
1-Adamantyl(difluoro)methanesulfonic acid
CID 23082464
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082466
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082493
2-Adamantyl(difluoro)methanesulfonic acid
CID 23082500
2-(2-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082524
2-(1-Adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
CID 58070705
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid?
The IUPAC name of 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid (CID 91062933) is 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid.
What is the SMILES notation for 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid?
The canonical SMILES for 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid is O=S(=O)(O)C(CC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid?
The InChIKey is WPYZDCRBZUJZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3S/c14-13(15,16)11(20(17,18)19)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11H,1-7H2,(H,17,18,19).
What are the key properties of 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid?
3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid has a molecular weight of 312.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid is sourced from PubChem (CID 91062933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).