3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid

C14H23F2NO3S — CID 11976185

IUPAC3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CC12CC3CC(C1)C(F)(F)C(C3)C2
InChIInChI=1S/C14H23F2NO3S/c15-14(16)10-3-9-4-11(14)7-13(5-9,6-10)8-12(17)1-2-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20)
InChIKeyFNFWNHQRRFKPJX-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.44
Rot. Bonds5

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

3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid (PubChem CID 11976185) has the molecular formula C14H23F2NO3S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid
PubChem CID11976185
Molecular FormulaC14H23F2NO3S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Name3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CC12CC3CC(C1)C(F)(F)C(C3)C2
InChIInChI=1S/C14H23F2NO3S/c15-14(16)10-3-9-4-11(14)7-13(5-9,6-10)8-12(17)1-2-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20)
InChIKeyFNFWNHQRRFKPJX-UHFFFAOYSA-N
XLogP2.44
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.44
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-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid?
The IUPAC name of 3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid (CID 11976185) is 3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid is NC(CCS(=O)(=O)O)CC12CC3CC(C1)C(F)(F)C(C3)C2.
What is the InChIKey of 3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid?
The InChIKey is FNFWNHQRRFKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO3S/c15-14(16)10-3-9-4-11(14)7-13(5-9,6-10)8-12(17)1-2-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20).
What are the key properties of 3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid?
3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid has a molecular weight of 323.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic acid is sourced from PubChem (CID 11976185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).