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

C13H21F2NO3S — CID 58691885

IUPAC3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F2NO3S/c14-13(15,8-20(17,18)19)7-16-12-4-9-1-10(5-12)3-11(2-9)6-12/h9-11,16H,1-8H2,(H,17,18,19)
InChIKeyVNLBCNKEGJSNJB-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.07
Rot. Bonds5

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

3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 58691885) has the molecular formula C13H21F2NO3S and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid
PubChem CID58691885
Molecular FormulaC13H21F2NO3S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F2NO3S/c14-13(15,8-20(17,18)19)7-16-12-4-9-1-10(5-12)3-11(2-9)6-12/h9-11,16H,1-8H2,(H,17,18,19)
InChIKeyVNLBCNKEGJSNJB-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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

Ethanethiol, 2-(1-adamantyl)amino-, hydrogen sulfate (ester)
CID 64311
(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid
CID 11565532
3-(2-Adamantylamino)-2,2-difluoropropane-1-sulfonic acid
CID 11602011
3-amino-4-(2,2-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976181
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
(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid
CID 58691840
(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid
CID 58691854
(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid
CID 58691858
3-(1-Adamantylamino)-2-fluoropropane-1-sulfonic acid
CID 58691902
3-[(3,5-Dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid
CID 58691906

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid (CID 58691885) is 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is VNLBCNKEGJSNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3S/c14-13(15,8-20(17,18)19)7-16-12-4-9-1-10(5-12)3-11(2-9)6-12/h9-11,16H,1-8H2,(H,17,18,19).
What are the key properties of 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid?
3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 309.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylamino)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).