1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid

C14H23FO5S2 — CID 139294469

IUPAC1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid
SMILESCCCC(F)(S(=O)(=O)O)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23FO5S2/c1-2-3-14(15,22(18,19)20)21(16,17)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3,(H,18,19,20)
InChIKeyWQZISJMVUCBNEJ-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.68
Rot. Bonds5

About 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid

1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid (PubChem CID 139294469) has the molecular formula C14H23FO5S2 and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid
PubChem CID139294469
Molecular FormulaC14H23FO5S2
Molecular Weight354.47 g/mol
Exact Mass354.10
IUPAC Name1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid
SMILESCCCC(F)(S(=O)(=O)O)S(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23FO5S2/c1-2-3-14(15,22(18,19)20)21(16,17)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3,(H,18,19,20)
InChIKeyWQZISJMVUCBNEJ-UHFFFAOYSA-N
XLogP2.68
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.68
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 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid?
The IUPAC name of 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid (CID 139294469) is 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid.
What is the SMILES notation for 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid?
The canonical SMILES for 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid is CCCC(F)(S(=O)(=O)O)S(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid?
The InChIKey is WQZISJMVUCBNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO5S2/c1-2-3-14(15,22(18,19)20)21(16,17)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,2-9H2,1H3,(H,18,19,20).
What are the key properties of 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid?
1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid has a molecular weight of 354.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid is sourced from PubChem (CID 139294469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).