2-(1-adamantylsulfonyl)ethanesulfonic acid

C12H20O5S2 — CID 156663630

IUPAC2-(1-adamantylsulfonyl)ethanesulfonic acid
SMILESO=S(=O)(O)CCS(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O5S2/c13-18(14,1-2-19(15,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,15,16,17)
InChIKeyMYXDPDYFONHGLE-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.26
Rot. Bonds4

About 2-(1-adamantylsulfonyl)ethanesulfonic acid

2-(1-adamantylsulfonyl)ethanesulfonic acid (PubChem CID 156663630) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(1-adamantylsulfonyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylsulfonyl)ethanesulfonic acid
PubChem CID156663630
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name2-(1-adamantylsulfonyl)ethanesulfonic acid
SMILESO=S(=O)(O)CCS(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O5S2/c13-18(14,1-2-19(15,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,15,16,17)
InChIKeyMYXDPDYFONHGLE-UHFFFAOYSA-N
XLogP1.26
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantylsulfonyl(fluoro)methanesulfonic acid
CID 89457921
3-(1-Adamantylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89996281
2-(1-Adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid
CID 139294457
1-(1-Adamantylsulfonyl)-2-cyclohexyl-1-fluoroethanesulfonic acid
CID 139294467
1-(1-Adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid
CID 139294468
1-(1-Adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid
CID 139294469
1-Adamantylsulfonyl(fluoro)methanesulfonate
CID 145839371
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58122697
1-Ethylsulfonyladamantane
CID 12168453
1-Methylsulfonyladamantane
CID 14025939
1-Adamantyl-butan-2-yl-dihydroxy-oxo-lambda6-sulfane
CID 58840366
1-Adamantyl-ethenyl-dihydroxy-oxo-lambda6-sulfane
CID 58840382

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfonyl)ethanesulfonic acid?
The IUPAC name of 2-(1-adamantylsulfonyl)ethanesulfonic acid (CID 156663630) is 2-(1-adamantylsulfonyl)ethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantylsulfonyl)ethanesulfonic acid?
The canonical SMILES for 2-(1-adamantylsulfonyl)ethanesulfonic acid is O=S(=O)(O)CCS(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylsulfonyl)ethanesulfonic acid?
The InChIKey is MYXDPDYFONHGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S2/c13-18(14,1-2-19(15,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,15,16,17).
What are the key properties of 2-(1-adamantylsulfonyl)ethanesulfonic acid?
2-(1-adamantylsulfonyl)ethanesulfonic acid has a molecular weight of 308.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfonyl)ethanesulfonic acid is sourced from PubChem (CID 156663630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).