2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid

C15H25FO5S2 — CID 139294457

IUPAC2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid
SMILESCC(C)S(=O)(=O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C15H25FO5S2/c1-10(2)22(17,18)15(16,23(19,20)21)9-14-6-11-3-12(7-14)5-13(4-11)8-14/h10-13H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyKVGSPTKOMDSCBL-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.93
Rot. Bonds5

About 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid

2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid (PubChem CID 139294457) has the molecular formula C15H25FO5S2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid
PubChem CID139294457
Molecular FormulaC15H25FO5S2
Molecular Weight368.49 g/mol
Exact Mass368.11
IUPAC Name2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid
SMILESCC(C)S(=O)(=O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C15H25FO5S2/c1-10(2)22(17,18)15(16,23(19,20)21)9-14-6-11-3-12(7-14)5-13(4-11)8-14/h10-13H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyKVGSPTKOMDSCBL-UHFFFAOYSA-N
XLogP2.93
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid?
The IUPAC name of 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid (CID 139294457) is 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid is CC(C)S(=O)(=O)C(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid?
The InChIKey is KVGSPTKOMDSCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FO5S2/c1-10(2)22(17,18)15(16,23(19,20)21)9-14-6-11-3-12(7-14)5-13(4-11)8-14/h10-13H,3-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid?
2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid has a molecular weight of 368.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-fluoro-1-propan-2-ylsulfonylethanesulfonic acid is sourced from PubChem (CID 139294457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).