2-(1-adamantylsulfonyl)ethanesulfonate

C12H19O5S2- — CID 156663629

IUPAC2-(1-adamantylsulfonyl)ethanesulfonate
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)/p-1
InChIKeyMYXDPDYFONHGLE-UHFFFAOYSA-M
MW307.41 g/mol
LogP0.92
Rot. Bonds4

About 2-(1-adamantylsulfonyl)ethanesulfonate

2-(1-adamantylsulfonyl)ethanesulfonate (PubChem CID 156663629) has the molecular formula C12H19O5S2- and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-(1-adamantylsulfonyl)ethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantylsulfonyl)ethanesulfonate
PubChem CID156663629
Molecular FormulaC12H19O5S2-
Molecular Weight307.41 g/mol
Exact Mass307.07
IUPAC Name2-(1-adamantylsulfonyl)ethanesulfonate
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)/p-1
InChIKeyMYXDPDYFONHGLE-UHFFFAOYSA-M
XLogP0.92
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-adamantylsulfonyl)ethanesulfonate?
The IUPAC name of 2-(1-adamantylsulfonyl)ethanesulfonate (CID 156663629) is 2-(1-adamantylsulfonyl)ethanesulfonate.
What is the SMILES notation for 2-(1-adamantylsulfonyl)ethanesulfonate?
The canonical SMILES for 2-(1-adamantylsulfonyl)ethanesulfonate is O=S(=O)([O-])CCS(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylsulfonyl)ethanesulfonate?
The InChIKey is MYXDPDYFONHGLE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(1-adamantylsulfonyl)ethanesulfonate?
2-(1-adamantylsulfonyl)ethanesulfonate has a molecular weight of 307.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfonyl)ethanesulfonate is sourced from PubChem (CID 156663629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).