sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

C15H19F4NaO6S — CID 86678053

IUPACsodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.[Na+]
InChIInChI=1S/C15H20F4O6S.Na/c16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12;/h9-10,21H,1-8H2,(H,22,23,24);/q;+1/p-1
InChIKeyWMWQNUJSEDOIOW-UHFFFAOYSA-M
MW426.36 g/mol
LogP-0.97
Rot. Bonds6

About sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (PubChem CID 86678053) has the molecular formula C15H19F4NaO6S and a molecular weight of 426.36 g/mol. Its IUPAC name is sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
PubChem CID86678053
Molecular FormulaC15H19F4NaO6S
Molecular Weight426.36 g/mol
Exact Mass426.07
IUPAC Namesodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.[Na+]
InChIInChI=1S/C15H20F4O6S.Na/c16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12;/h9-10,21H,1-8H2,(H,22,23,24);/q;+1/p-1
InChIKeyWMWQNUJSEDOIOW-UHFFFAOYSA-M
XLogP-0.97
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (CID 86678053) is sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.[Na+].
What is the InChIKey of sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The InChIKey is WMWQNUJSEDOIOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20F4O6S.Na/c16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12;/h9-10,21H,1-8H2,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate has a molecular weight of 426.36 g/mol, XLogP of -0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 86678053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).