3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid

C13H21F2NO3S — CID 11602011

IUPAC3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H21F2NO3S/c14-13(15,7-20(17,18)19)6-16-12-10-2-8-1-9(4-10)5-11(12)3-8/h8-12,16H,1-7H2,(H,17,18,19)
InChIKeyHYIYRQFLDNVXIU-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.92
Rot. Bonds5

About 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid

3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 11602011) has the molecular formula C13H21F2NO3S and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid
PubChem CID11602011
Molecular FormulaC13H21F2NO3S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H21F2NO3S/c14-13(15,7-20(17,18)19)6-16-12-10-2-8-1-9(4-10)5-11(12)3-8/h8-12,16H,1-7H2,(H,17,18,19)
InChIKeyHYIYRQFLDNVXIU-UHFFFAOYSA-N
XLogP1.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.92
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-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid (CID 11602011) is 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is HYIYRQFLDNVXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3S/c14-13(15,7-20(17,18)19)6-16-12-10-2-8-1-9(4-10)5-11(12)3-8/h8-12,16H,1-7H2,(H,17,18,19).
What are the key properties of 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid?
3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 309.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 11602011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).