(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid

C9H13NO3S — CID 50914072

IUPAC(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid
SMILESC[C@@H](N)[C@@H](c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-7(10)9(14(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H,11,12,13)/t7-,9+/m1/s1
InChIKeyCAMCFUCVQIPMNO-APPZFPTMSA-N
MW215.27 g/mol
LogP0.96
Rot. Bonds3

About (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid

(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid (PubChem CID 50914072) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid
PubChem CID50914072
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid
SMILESC[C@@H](N)[C@@H](c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-7(10)9(14(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H,11,12,13)/t7-,9+/m1/s1
InChIKeyCAMCFUCVQIPMNO-APPZFPTMSA-N
XLogP0.96
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.96
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

(1R,2S)-2-amino-1-phenylpropane-1-sulfonic acid
CID 96955814
2-amino-1-phenylpropane-1-sulfonyl fluoride
CID 87118125
2-amino-1-(2-bromophenyl)propane-1-sulfonic acid
CID 141352455
1-phenylethanesulfonic acid
CID 10997746
1-phenylethanesulfonic acid;hydrochloride
CID 174640646
[(1S,2R)-2-amino-1-sulfosulfanylpropyl]benzene
CID 101118668
phenylmethanediamine;sulfuric acid
CID 173298028
2-methylsulfonyl-1,2-diphenylethanamine
CID 55112040
1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid
CID 87095458
cumene;sulfurochloridic acid
CID 23037521
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid?
The IUPAC name of (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid (CID 50914072) is (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid.
What is the SMILES notation for (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid?
The canonical SMILES for (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid is C[C@@H](N)[C@@H](c1ccccc1)S(=O)(=O)O.
What is the InChIKey of (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid?
The InChIKey is CAMCFUCVQIPMNO-APPZFPTMSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7(10)9(14(11,12)13)8-5-3-2-4-6-8/h2-7,9H,10H2,1H3,(H,11,12,13)/t7-,9+/m1/s1.
What are the key properties of (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid?
(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 50914072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).