2-(1-adamantyl)ethanesulfonate

C12H19O3S- — CID 58070659

IUPAC2-(1-adamantyl)ethanesulfonate
SMILESO=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O3S/c13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,13,14,15)/p-1
InChIKeyHMHFMHWWMRGEEY-UHFFFAOYSA-M
MW243.35 g/mol
LogP2.14
Rot. Bonds3

About 2-(1-adamantyl)ethanesulfonate

2-(1-adamantyl)ethanesulfonate (PubChem CID 58070659) has the molecular formula C12H19O3S- and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(1-adamantyl)ethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantyl)ethanesulfonate
PubChem CID58070659
Molecular FormulaC12H19O3S-
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name2-(1-adamantyl)ethanesulfonate
SMILESO=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O3S/c13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2,(H,13,14,15)/p-1
InChIKeyHMHFMHWWMRGEEY-UHFFFAOYSA-M
XLogP2.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethanesulfonate?
The IUPAC name of 2-(1-adamantyl)ethanesulfonate (CID 58070659) is 2-(1-adamantyl)ethanesulfonate.
What is the SMILES notation for 2-(1-adamantyl)ethanesulfonate?
The canonical SMILES for 2-(1-adamantyl)ethanesulfonate is O=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethanesulfonate?
The InChIKey is HMHFMHWWMRGEEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O3S/c13-16(14,15)2-1-12-6-9-3-10(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-adamantyl)ethanesulfonate?
2-(1-adamantyl)ethanesulfonate has a molecular weight of 243.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethanesulfonate is sourced from PubChem (CID 58070659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).