3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate

C13H15F4O5S- — CID 155657111

IUPAC3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H16F4O5S/c14-12(15,13(16,17)23(19,20)21)10(18)22-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,19,20,21)/p-1
InChIKeyQBMPOXDSQFBMAK-UHFFFAOYSA-M
MW359.32 g/mol
LogP2.27
Rot. Bonds4

About 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate

3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate (PubChem CID 155657111) has the molecular formula C13H15F4O5S- and a molecular weight of 359.32 g/mol. Its IUPAC name is 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Name3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
PubChem CID155657111
Molecular FormulaC13H15F4O5S-
Molecular Weight359.32 g/mol
Exact Mass359.06
IUPAC Name3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H16F4O5S/c14-12(15,13(16,17)23(19,20)21)10(18)22-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,19,20,21)/p-1
InChIKeyQBMPOXDSQFBMAK-UHFFFAOYSA-M
XLogP2.27
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate?
The IUPAC name of 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate (CID 155657111) is 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate.
What is the SMILES notation for 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate?
The canonical SMILES for 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate is O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate?
The InChIKey is QBMPOXDSQFBMAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16F4O5S/c14-12(15,13(16,17)23(19,20)21)10(18)22-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,19,20,21)/p-1.
What are the key properties of 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate?
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate has a molecular weight of 359.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate is sourced from PubChem (CID 155657111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).