2-amino-1-phenylethanol;sulfuric acid

C8H13NO5S — CID 3039588

IUPAC2-amino-1-phenylethanol;sulfuric acid
SMILESNCC(O)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C8H11NO.H2O4S/c9-6-8(10)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8,10H,6,9H2;(H2,1,2,3,4)
InChIKeyYINFRQSXRPNDGN-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.03
Rot. Bonds2

About 2-amino-1-phenylethanol;sulfuric acid

2-amino-1-phenylethanol;sulfuric acid (PubChem CID 3039588) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-amino-1-phenylethanol;sulfuric acid.

Molecular Properties

Compound Name2-amino-1-phenylethanol;sulfuric acid
PubChem CID3039588
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-amino-1-phenylethanol;sulfuric acid
SMILESNCC(O)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C8H11NO.H2O4S/c9-6-8(10)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8,10H,6,9H2;(H2,1,2,3,4)
InChIKeyYINFRQSXRPNDGN-UHFFFAOYSA-N
XLogP0.03
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-amino-1-phenylethanol;sulfuric acid?
The IUPAC name of 2-amino-1-phenylethanol;sulfuric acid (CID 3039588) is 2-amino-1-phenylethanol;sulfuric acid.
What is the SMILES notation for 2-amino-1-phenylethanol;sulfuric acid?
The canonical SMILES for 2-amino-1-phenylethanol;sulfuric acid is NCC(O)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 2-amino-1-phenylethanol;sulfuric acid?
The InChIKey is YINFRQSXRPNDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.H2O4S/c9-6-8(10)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8,10H,6,9H2;(H2,1,2,3,4).
What are the key properties of 2-amino-1-phenylethanol;sulfuric acid?
2-amino-1-phenylethanol;sulfuric acid has a molecular weight of 235.26 g/mol, XLogP of 0.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-phenylethanol;sulfuric acid is sourced from PubChem (CID 3039588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).