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

C12H17F2NaO3S — CID 59471130

IUPACsodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C12H18F2O3S.Na/c13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10H,1-7H2,(H,15,16,17);/q;+1/p-1
InChIKeyRQDFDYITLQBTLG-UHFFFAOYSA-M
MW302.32 g/mol
LogP-0.27
Rot. Bonds3

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

sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate (PubChem CID 59471130) has the molecular formula C12H17F2NaO3S and a molecular weight of 302.32 g/mol. Its IUPAC name is sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Namesodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate
PubChem CID59471130
Molecular FormulaC12H17F2NaO3S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC Namesodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C12H18F2O3S.Na/c13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10H,1-7H2,(H,15,16,17);/q;+1/p-1
InChIKeyRQDFDYITLQBTLG-UHFFFAOYSA-M
XLogP-0.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-0.27
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 sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The IUPAC name of sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate (CID 59471130) is sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate is O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The InChIKey is RQDFDYITLQBTLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18F2O3S.Na/c13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10H,1-7H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate has a molecular weight of 302.32 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1-adamantyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 59471130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).