2-amino-1-phenylpropan-2-ol;sulfuric acid

C9H17NO9S2 — CID 69452092

IUPAC2-amino-1-phenylpropan-2-ol;sulfuric acid
SMILESCC(N)(O)Cc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C9H13NO.2H2O4S/c1-9(10,11)7-8-5-3-2-4-6-8;2*1-5(2,3)4/h2-6,11H,7,10H2,1H3;2*(H2,1,2,3,4)
InChIKeyICLOJLAFXNJJAM-UHFFFAOYSA-N
MW347.37 g/mol
LogP-0.41
Rot. Bonds2

About 2-amino-1-phenylpropan-2-ol;sulfuric acid

2-amino-1-phenylpropan-2-ol;sulfuric acid (PubChem CID 69452092) has the molecular formula C9H17NO9S2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-amino-1-phenylpropan-2-ol;sulfuric acid.

Molecular Properties

Compound Name2-amino-1-phenylpropan-2-ol;sulfuric acid
PubChem CID69452092
Molecular FormulaC9H17NO9S2
Molecular Weight347.37 g/mol
Exact Mass347.03
IUPAC Name2-amino-1-phenylpropan-2-ol;sulfuric acid
SMILESCC(N)(O)Cc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C9H13NO.2H2O4S/c1-9(10,11)7-8-5-3-2-4-6-8;2*1-5(2,3)4/h2-6,11H,7,10H2,1H3;2*(H2,1,2,3,4)
InChIKeyICLOJLAFXNJJAM-UHFFFAOYSA-N
XLogP-0.41
TPSA195.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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CID 69452093
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2-hydroxy-1,3-diphenylpropane-2-sulfonic acid
CID 103574168
1-amino-1-benzylsulfonylethanol
CID 154095200
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
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(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
azane;sulfuric acid;2-[4-(2,2,2-trihydroxyethyl)phenyl]ethane-1,1,1-triol
CID 175293760
(2S)-2-amino-1-(4-iodophenyl)propan-2-ol
CID 119090994
(2R)-2-amino-2,4,4-trimethyl-1-phenylpentan-3-one
CID 177194439
2-methyl-3-phenyl-2-sulfanylpropanoic acid
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2,2-dimethylpropylbenzene;methanol
CID 157125736

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenylpropan-2-ol;sulfuric acid?
The IUPAC name of 2-amino-1-phenylpropan-2-ol;sulfuric acid (CID 69452092) is 2-amino-1-phenylpropan-2-ol;sulfuric acid.
What is the SMILES notation for 2-amino-1-phenylpropan-2-ol;sulfuric acid?
The canonical SMILES for 2-amino-1-phenylpropan-2-ol;sulfuric acid is CC(N)(O)Cc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 2-amino-1-phenylpropan-2-ol;sulfuric acid?
The InChIKey is ICLOJLAFXNJJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.2H2O4S/c1-9(10,11)7-8-5-3-2-4-6-8;2*1-5(2,3)4/h2-6,11H,7,10H2,1H3;2*(H2,1,2,3,4).
What are the key properties of 2-amino-1-phenylpropan-2-ol;sulfuric acid?
2-amino-1-phenylpropan-2-ol;sulfuric acid has a molecular weight of 347.37 g/mol, XLogP of -0.41, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-phenylpropan-2-ol;sulfuric acid is sourced from PubChem (CID 69452092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).