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

C15H25F2NO3S — CID 58691906

IUPAC3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid
SMILESCC12CC3CC(C)(C1)CC(NCC(F)(F)CS(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H25F2NO3S/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)18-9-15(16,17)10-22(19,20)21/h11,18H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyZYEJQOOAOUNGHC-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.85
Rot. Bonds5

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

3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid (PubChem CID 58691906) has the molecular formula C15H25F2NO3S and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid
PubChem CID58691906
Molecular FormulaC15H25F2NO3S
Molecular Weight337.43 g/mol
Exact Mass337.15
IUPAC Name3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid
SMILESCC12CC3CC(C)(C1)CC(NCC(F)(F)CS(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H25F2NO3S/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)18-9-15(16,17)10-22(19,20)21/h11,18H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyZYEJQOOAOUNGHC-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.85
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]-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid (CID 58691906) is 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid is CC12CC3CC(C)(C1)CC(NCC(F)(F)CS(=O)(=O)O)(C3)C2.
What is the InChIKey of 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is ZYEJQOOAOUNGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO3S/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)18-9-15(16,17)10-22(19,20)21/h11,18H,3-10H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid?
3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 337.43 g/mol, XLogP of 2.85, 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]-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).