2-adamantyl(difluoro)methanesulfonic acid

C11H16F2O3S — CID 23082500

IUPAC2-adamantyl(difluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,14,15,16)
InChIKeyLQJSFZXTSZBQGI-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.54
Rot. Bonds2

About 2-adamantyl(difluoro)methanesulfonic acid

2-adamantyl(difluoro)methanesulfonic acid (PubChem CID 23082500) has the molecular formula C11H16F2O3S and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-adamantyl(difluoro)methanesulfonic acid.

Molecular Properties

Compound Name2-adamantyl(difluoro)methanesulfonic acid
PubChem CID23082500
Molecular FormulaC11H16F2O3S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name2-adamantyl(difluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,14,15,16)
InChIKeyLQJSFZXTSZBQGI-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.54
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

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
2-(2-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082524
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850818
2-(1-Adamantyl)-1,1-difluoroethanesulfinic acid
CID 68787321
3-(1-Adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88575540
2-(3-Cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
CID 88917244
1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-2-yl(difluoro)methanesulfonic acid
CID 89565811
2-(1-Adamantyl)-1,1,2-trifluoroethanesulfonic acid
CID 90071062

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl(difluoro)methanesulfonic acid?
The IUPAC name of 2-adamantyl(difluoro)methanesulfonic acid (CID 23082500) is 2-adamantyl(difluoro)methanesulfonic acid.
What is the SMILES notation for 2-adamantyl(difluoro)methanesulfonic acid?
The canonical SMILES for 2-adamantyl(difluoro)methanesulfonic acid is O=S(=O)(O)C(F)(F)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl(difluoro)methanesulfonic acid?
The InChIKey is LQJSFZXTSZBQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,14,15,16).
What are the key properties of 2-adamantyl(difluoro)methanesulfonic acid?
2-adamantyl(difluoro)methanesulfonic acid has a molecular weight of 266.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl(difluoro)methanesulfonic acid is sourced from PubChem (CID 23082500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).