3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid

C14H24FNO3S — CID 11976183

IUPAC3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C14H24FNO3S/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(16)1-2-20(17,18)19/h10-12H,1-9,16H2,(H,17,18,19)
InChIKeyNLJNGTMSFVBYGN-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.29
Rot. Bonds5

About 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid

3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid (PubChem CID 11976183) has the molecular formula C14H24FNO3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid
PubChem CID11976183
Molecular FormulaC14H24FNO3S
Molecular Weight305.42 g/mol
Exact Mass305.15
IUPAC Name3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C14H24FNO3S/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(16)1-2-20(17,18)19/h10-12H,1-9,16H2,(H,17,18,19)
InChIKeyNLJNGTMSFVBYGN-UHFFFAOYSA-N
XLogP2.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid?
The IUPAC name of 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid (CID 11976183) is 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid is NC(CCS(=O)(=O)O)CC12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid?
The InChIKey is NLJNGTMSFVBYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO3S/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(16)1-2-20(17,18)19/h10-12H,1-9,16H2,(H,17,18,19).
What are the key properties of 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid?
3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid has a molecular weight of 305.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid is sourced from PubChem (CID 11976183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).