sodium 1-adamantyl(hydroxy)methanesulfonate

C11H17NaO4S — CID 5130761

IUPACsodium 1-adamantyl(hydroxy)methanesulfonate
SMILESO=S(=O)([O-])C(O)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C11H18O4S.Na/c12-10(16(13,14)15)11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-10,12H,1-6H2,(H,13,14,15);/q;+1/p-1
InChIKeyBIOQSQBMABWCDA-UHFFFAOYSA-M
MW268.31 g/mol
LogP-1.93
Rot. Bonds2

About sodium 1-adamantyl(hydroxy)methanesulfonate

sodium 1-adamantyl(hydroxy)methanesulfonate (PubChem CID 5130761) has the molecular formula C11H17NaO4S and a molecular weight of 268.31 g/mol. Its IUPAC name is sodium 1-adamantyl(hydroxy)methanesulfonate.

Molecular Properties

Compound Namesodium 1-adamantyl(hydroxy)methanesulfonate
PubChem CID5130761
Molecular FormulaC11H17NaO4S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Namesodium 1-adamantyl(hydroxy)methanesulfonate
SMILESO=S(=O)([O-])C(O)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C11H18O4S.Na/c12-10(16(13,14)15)11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-10,12H,1-6H2,(H,13,14,15);/q;+1/p-1
InChIKeyBIOQSQBMABWCDA-UHFFFAOYSA-M
XLogP-1.93
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-1.93
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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Frequently Asked Questions

What is the IUPAC name of sodium 1-adamantyl(hydroxy)methanesulfonate?
The IUPAC name of sodium 1-adamantyl(hydroxy)methanesulfonate (CID 5130761) is sodium 1-adamantyl(hydroxy)methanesulfonate.
What is the SMILES notation for sodium 1-adamantyl(hydroxy)methanesulfonate?
The canonical SMILES for sodium 1-adamantyl(hydroxy)methanesulfonate is O=S(=O)([O-])C(O)C12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 1-adamantyl(hydroxy)methanesulfonate?
The InChIKey is BIOQSQBMABWCDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18O4S.Na/c12-10(16(13,14)15)11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-10,12H,1-6H2,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1-adamantyl(hydroxy)methanesulfonate?
sodium 1-adamantyl(hydroxy)methanesulfonate has a molecular weight of 268.31 g/mol, XLogP of -1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-adamantyl(hydroxy)methanesulfonate is sourced from PubChem (CID 5130761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).