3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid

C14H24FNO3S — CID 11976182

IUPAC3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CC1C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C14H24FNO3S/c15-14-6-9-3-10(7-14)13(11(4-9)8-14)5-12(16)1-2-20(17,18)19/h9-13H,1-8,16H2,(H,17,18,19)
InChIKeyBJKMBHRGISFNCA-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.15
Rot. Bonds5

About 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid

3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid (PubChem CID 11976182) has the molecular formula C14H24FNO3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid
PubChem CID11976182
Molecular FormulaC14H24FNO3S
Molecular Weight305.42 g/mol
Exact Mass305.15
IUPAC Name3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CC1C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C14H24FNO3S/c15-14-6-9-3-10(7-14)13(11(4-9)8-14)5-12(16)1-2-20(17,18)19/h9-13H,1-8,16H2,(H,17,18,19)
InChIKeyBJKMBHRGISFNCA-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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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Related Compounds

(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid
CID 11565532
4-Amino-1-(3-fluoro-1-adamantyl)butane-2-sulfonic acid
CID 11976125
3-amino-4-(2,2-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976181
3-Amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid
CID 11976183
2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic Acid
CID 11976184
3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976185
2-(aminomethyl)-3-(2,2-difluoro-1-adamantyl)propane-1-sulfonic Acid
CID 11976186
3-(2-Adamantylamino)-2-fluoropropane-1-sulfonic acid
CID 58691934
(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid
CID 58692054
3-amino-4-[(1S,3R)-5-fluoro-2-adamantyl]butane-1-sulfonic acid
CID 11507775
3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid
CID 11529893
3-amino-4-[(3S,5R)-4,4-difluoro-1-adamantyl]butane-1-sulfonic acid
CID 11551553

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid?
The IUPAC name of 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid (CID 11976182) is 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid is NC(CCS(=O)(=O)O)CC1C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid?
The InChIKey is BJKMBHRGISFNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO3S/c15-14-6-9-3-10(7-14)13(11(4-9)8-14)5-12(16)1-2-20(17,18)19/h9-13H,1-8,16H2,(H,17,18,19).
What are the key properties of 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid?
3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid has a molecular weight of 305.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid is sourced from PubChem (CID 11976182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).