3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid

C15H26FNO3S — CID 58691969

IUPAC3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
SMILESCC12CC3CC(C)(C1)CC(NCC(F)CS(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H26FNO3S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)
InChIKeyMAMUEZGZDFXISE-UHFFFAOYSA-N
MW319.44 g/mol
LogP2.55
Rot. Bonds5

About 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid

3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid (PubChem CID 58691969) has the molecular formula C15H26FNO3S and a molecular weight of 319.44 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
PubChem CID58691969
Molecular FormulaC15H26FNO3S
Molecular Weight319.44 g/mol
Exact Mass319.16
IUPAC Name3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
SMILESCC12CC3CC(C)(C1)CC(NCC(F)CS(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H26FNO3S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)
InChIKeyMAMUEZGZDFXISE-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.55
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-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid (CID 58691969) is 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid is CC12CC3CC(C)(C1)CC(NCC(F)CS(=O)(=O)O)(C3)C2.
What is the InChIKey of 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The InChIKey is MAMUEZGZDFXISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FNO3S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid has a molecular weight of 319.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).