sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate

C14H19F4NaO3S — CID 89236166

IUPACsodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C14H20F4O3S.Na/c15-12(16)14(17,18)7-11(22(19,20)21)13-4-8-1-9(5-13)3-10(2-8)6-13;/h8-12H,1-7H2,(H,19,20,21);/q;+1/p-1
InChIKeyGNHYZQNWKBTFIF-UHFFFAOYSA-M
MW366.35 g/mol
LogP0.41
Rot. Bonds5

About sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate

sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate (PubChem CID 89236166) has the molecular formula C14H19F4NaO3S and a molecular weight of 366.35 g/mol. Its IUPAC name is sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate
PubChem CID89236166
Molecular FormulaC14H19F4NaO3S
Molecular Weight366.35 g/mol
Exact Mass366.09
IUPAC Namesodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C14H20F4O3S.Na/c15-12(16)14(17,18)7-11(22(19,20)21)13-4-8-1-9(5-13)3-10(2-8)6-13;/h8-12H,1-7H2,(H,19,20,21);/q;+1/p-1
InChIKeyGNHYZQNWKBTFIF-UHFFFAOYSA-M
XLogP0.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate?
The IUPAC name of sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate (CID 89236166) is sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate.
What is the SMILES notation for sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate?
The canonical SMILES for sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate is O=S(=O)([O-])C(CC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate?
The InChIKey is GNHYZQNWKBTFIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F4O3S.Na/c15-12(16)14(17,18)7-11(22(19,20)21)13-4-8-1-9(5-13)3-10(2-8)6-13;/h8-12H,1-7H2,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate?
sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate has a molecular weight of 366.35 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 89236166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).