sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate

C12H17F2NaO2S — CID 68787320

IUPACsodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate
SMILESO=S([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C12H18F2O2S.Na/c13-12(14,17(15)16)7-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10H,1-7H2,(H,15,16);/q;+1/p-1
InChIKeyXWEULLJNPXTAKT-UHFFFAOYSA-M
MW286.32 g/mol
LogP0.07
Rot. Bonds3

About sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate

sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate (PubChem CID 68787320) has the molecular formula C12H17F2NaO2S and a molecular weight of 286.32 g/mol. Its IUPAC name is sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate.

Molecular Properties

Compound Namesodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate
PubChem CID68787320
Molecular FormulaC12H17F2NaO2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Namesodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate
SMILESO=S([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C12H18F2O2S.Na/c13-12(14,17(15)16)7-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10H,1-7H2,(H,15,16);/q;+1/p-1
InChIKeyXWEULLJNPXTAKT-UHFFFAOYSA-M
XLogP0.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate?
The IUPAC name of sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate (CID 68787320) is sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate.
What is the SMILES notation for sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate?
The canonical SMILES for sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate is O=S([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate?
The InChIKey is XWEULLJNPXTAKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18F2O2S.Na/c13-12(14,17(15)16)7-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10H,1-7H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate?
sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate has a molecular weight of 286.32 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1-adamantyl)-1,1-difluoroethanesulfinate is sourced from PubChem (CID 68787320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).