1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid

C14H23FO3S — CID 139293472

IUPAC1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid
SMILESCCC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C14H23FO3S/c1-2-14(15,19(16,17)18)9-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,2-9H2,1H3,(H,16,17,18)
InChIKeyRDWQAKZTRRLSDP-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.56
Rot. Bonds4

About 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid

1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid (PubChem CID 139293472) has the molecular formula C14H23FO3S and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid
PubChem CID139293472
Molecular FormulaC14H23FO3S
Molecular Weight290.40 g/mol
Exact Mass290.14
IUPAC Name1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid
SMILESCCC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C14H23FO3S/c1-2-14(15,19(16,17)18)9-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,2-9H2,1H3,(H,16,17,18)
InChIKeyRDWQAKZTRRLSDP-UHFFFAOYSA-N
XLogP3.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-adamantyl)-2-fluorobutane-2-sulfonic acid?
The IUPAC name of 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid (CID 139293472) is 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid.
What is the SMILES notation for 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid?
The canonical SMILES for 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid is CCC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid?
The InChIKey is RDWQAKZTRRLSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO3S/c1-2-14(15,19(16,17)18)9-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,2-9H2,1H3,(H,16,17,18).
What are the key properties of 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid?
1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid has a molecular weight of 290.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-fluorobutane-2-sulfonic acid is sourced from PubChem (CID 139293472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).