2-(1-adamantylsulfanyl)ethanesulfonate

C12H19O3S2- — CID 156663649

IUPAC2-(1-adamantylsulfanyl)ethanesulfonate
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)/p-1
InChIKeyXQERPTXNHPWGNY-UHFFFAOYSA-M
MW275.42 g/mol
LogP2.23
Rot. Bonds4

About 2-(1-adamantylsulfanyl)ethanesulfonate

2-(1-adamantylsulfanyl)ethanesulfonate (PubChem CID 156663649) has the molecular formula C12H19O3S2- and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)ethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)ethanesulfonate
PubChem CID156663649
Molecular FormulaC12H19O3S2-
Molecular Weight275.42 g/mol
Exact Mass275.08
IUPAC Name2-(1-adamantylsulfanyl)ethanesulfonate
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)/p-1
InChIKeyXQERPTXNHPWGNY-UHFFFAOYSA-M
XLogP2.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(1-adamantylsulfinyl)ethanedithioate
CID 100979297
2-(Methylsulfonyl)adamantane
CID 23539962
1-(1-Adamantylsulfonyl)adamantane
CID 57448421
1-Methylsulfinyladamantane
CID 58341636
1-Adamantylsulfonyl(fluoro)methanesulfonate
CID 145839371
(Methylsulfanyl)(tricyclo[3.3.1.1~3,7~]decane-1-sulfonyl)methanethione
CID 322048
1-Butylsulfinyladamantane
CID 85861930
1-(2-Fluorobutan-2-ylsulfonyl)adamantane
CID 159610851
1-(2-Fluoropentan-2-ylsulfonyl)adamantane
CID 159610853
1-(2-Fluoro-3-methylbutan-2-yl)sulfonyladamantane
CID 159849856
1-(2-Ethylsulfonyl-2-fluoropropyl)adamantane
CID 161159173
1-Ethylsulfonyladamantane
CID 12168453

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)ethanesulfonate?
The IUPAC name of 2-(1-adamantylsulfanyl)ethanesulfonate (CID 156663649) is 2-(1-adamantylsulfanyl)ethanesulfonate.
What is the SMILES notation for 2-(1-adamantylsulfanyl)ethanesulfonate?
The canonical SMILES for 2-(1-adamantylsulfanyl)ethanesulfonate is O=S(=O)([O-])CCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylsulfanyl)ethanesulfonate?
The InChIKey is XQERPTXNHPWGNY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(1-adamantylsulfanyl)ethanesulfonate?
2-(1-adamantylsulfanyl)ethanesulfonate has a molecular weight of 275.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)ethanesulfonate is sourced from PubChem (CID 156663649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).