4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid

C14H23FO3S — CID 139525472

IUPAC4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23FO3S/c15-13(9-19(16,17)18)1-2-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9H2,(H,16,17,18)
InChIKeyMHEZVQBSDBFGTI-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.21
Rot. Bonds5

About 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid

4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid (PubChem CID 139525472) has the molecular formula C14H23FO3S and a molecular weight of 290.40 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid
PubChem CID139525472
Molecular FormulaC14H23FO3S
Molecular Weight290.40 g/mol
Exact Mass290.14
IUPAC Name4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23FO3S/c15-13(9-19(16,17)18)1-2-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9H2,(H,16,17,18)
InChIKeyMHEZVQBSDBFGTI-UHFFFAOYSA-N
XLogP3.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.21
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 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid?
The IUPAC name of 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid (CID 139525472) is 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid is O=S(=O)(O)CC(F)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid?
The InChIKey is MHEZVQBSDBFGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO3S/c15-13(9-19(16,17)18)1-2-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-13H,1-9H2,(H,16,17,18).
What are the key properties of 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid?
4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid has a molecular weight of 290.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-fluorobutane-1-sulfonic acid is sourced from PubChem (CID 139525472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).