2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate

C9H15NO8S2 — CID 69452093

IUPAC2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate
SMILESCC(N)(O)Cc1ccccc1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C9H13NO.H2O7S2/c1-9(10,11)7-8-5-3-2-4-6-8;1-8(2,3)7-9(4,5)6/h2-6,11H,7,10H2,1H3;(H,1,2,3)(H,4,5,6)
InChIKeyCTFUAKPENWMPLF-UHFFFAOYSA-N
MW329.35 g/mol
LogP-0.50
Rot. Bonds4

About 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate

2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate (PubChem CID 69452093) has the molecular formula C9H15NO8S2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate.

Molecular Properties

Compound Name2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate
PubChem CID69452093
Molecular FormulaC9H15NO8S2
Molecular Weight329.35 g/mol
Exact Mass329.02
IUPAC Name2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate
SMILESCC(N)(O)Cc1ccccc1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C9H13NO.H2O7S2/c1-9(10,11)7-8-5-3-2-4-6-8;1-8(2,3)7-9(4,5)6/h2-6,11H,7,10H2,1H3;(H,1,2,3)(H,4,5,6)
InChIKeyCTFUAKPENWMPLF-UHFFFAOYSA-N
XLogP-0.50
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-phenylpropan-2-ol;sulfuric acid
CID 69452092
2-methyl-1-phenylpropan-2-amine;sulfuric acid
CID 174984746
(2S)-2-[(2S)-2-amino-1-phenylpropan-2-yl]sulfonyl-1-phenylpropan-2-amine
CID 70047843
methyl hydrogen sulfate;phenylmethanamine
CID 173476634
2-hydroxy-1,3-diphenylpropane-2-sulfonic acid
CID 103574168
1-amino-1-benzylsulfonylethanol
CID 154095200
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
benzoic acid;sulfo hydrogen sulfate
CID 174783789
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
CID 87373674
(2S)-2-amino-1-(4-iodophenyl)propan-2-ol
CID 119090994
(2R)-2-amino-2,4,4-trimethyl-1-phenylpentan-3-one
CID 177194439

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate?
The IUPAC name of 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate (CID 69452093) is 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate.
What is the SMILES notation for 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate?
The canonical SMILES for 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate is CC(N)(O)Cc1ccccc1.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate?
The InChIKey is CTFUAKPENWMPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.H2O7S2/c1-9(10,11)7-8-5-3-2-4-6-8;1-8(2,3)7-9(4,5)6/h2-6,11H,7,10H2,1H3;(H,1,2,3)(H,4,5,6).
What are the key properties of 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate?
2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate has a molecular weight of 329.35 g/mol, XLogP of -0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-phenylpropan-2-ol;sulfo hydrogen sulfate is sourced from PubChem (CID 69452093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).