2-(1-adamantylsulfanyl)ethanesulfonic acid

C12H20O3S2 — CID 156663650

IUPAC2-(1-adamantylsulfanyl)ethanesulfonic acid
SMILESO=S(=O)(O)CCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O3S2/c13-17(14,15)2-1-16-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,13,14,15)
InChIKeyXQERPTXNHPWGNY-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.58
Rot. Bonds4

About 2-(1-adamantylsulfanyl)ethanesulfonic acid

2-(1-adamantylsulfanyl)ethanesulfonic acid (PubChem CID 156663650) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)ethanesulfonic acid
PubChem CID156663650
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Name2-(1-adamantylsulfanyl)ethanesulfonic acid
SMILESO=S(=O)(O)CCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O3S2/c13-17(14,15)2-1-16-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,13,14,15)
InChIKeyXQERPTXNHPWGNY-UHFFFAOYSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantanesulfonic acid
CID 2249322
Methyl 2-(1-adamantylsulfinyl)ethanedithioate
CID 100979297
[1-Adamantyl(dimethyl)-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57122465
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)-1-fluoropropane-1-sulfonic acid
CID 139294468
1-(1-Adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid
CID 139294469
(Methylsulfanyl)(tricyclo[3.3.1.1~3,7~]decane-1-sulfonyl)methanethione
CID 322048
1-Butylsulfinyladamantane
CID 85861930
1-Ethylsulfonyladamantane
CID 12168453
1-Methylsulfonyladamantane
CID 14025939

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)ethanesulfonic acid?
The IUPAC name of 2-(1-adamantylsulfanyl)ethanesulfonic acid (CID 156663650) is 2-(1-adamantylsulfanyl)ethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantylsulfanyl)ethanesulfonic acid?
The canonical SMILES for 2-(1-adamantylsulfanyl)ethanesulfonic acid is O=S(=O)(O)CCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylsulfanyl)ethanesulfonic acid?
The InChIKey is XQERPTXNHPWGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c13-17(14,15)2-1-16-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,13,14,15).
What are the key properties of 2-(1-adamantylsulfanyl)ethanesulfonic acid?
2-(1-adamantylsulfanyl)ethanesulfonic acid has a molecular weight of 276.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)ethanesulfonic acid is sourced from PubChem (CID 156663650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).