(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid

C13H22FNO3S — CID 58692054

IUPAC(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H22FNO3S/c14-12(7-19(16,17)18)6-15-13-10-2-8-1-9(4-10)5-11(13)3-8/h8-13,15H,1-7H2,(H,16,17,18)/t8?,9?,10?,11?,12-,13?/m0/s1
InChIKeyIDUDNGSVDGPBER-IYBFBTBFSA-N
MW291.39 g/mol
LogP1.63
Rot. Bonds5

About (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid

(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58692054) has the molecular formula C13H22FNO3S and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58692054
Molecular FormulaC13H22FNO3S
Molecular Weight291.39 g/mol
Exact Mass291.13
IUPAC Name(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H22FNO3S/c14-12(7-19(16,17)18)6-15-13-10-2-8-1-9(4-10)5-11(13)3-8/h8-13,15H,1-7H2,(H,16,17,18)/t8?,9?,10?,11?,12-,13?/m0/s1
InChIKeyIDUDNGSVDGPBER-IYBFBTBFSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.63
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 (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid (CID 58692054) is (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](F)CNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is IDUDNGSVDGPBER-IYBFBTBFSA-N. The full InChI is InChI=1S/C13H22FNO3S/c14-12(7-19(16,17)18)6-15-13-10-2-8-1-9(4-10)5-11(13)3-8/h8-13,15H,1-7H2,(H,16,17,18)/t8?,9?,10?,11?,12-,13?/m0/s1.
What are the key properties of (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid?
(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 291.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58692054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).