(1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid

C8H11NO4S — CID 22854634

IUPAC(1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid
SMILESN[C@@H](Cc1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C8H11NO4S/c9-8(14(11,12)13)5-6-1-3-7(10)4-2-6/h1-4,8,10H,5,9H2,(H,11,12,13)/t8-/m1/s1
InChIKeyVBGXGIYFVLOPKW-MRVPVSSYSA-N
MW217.25 g/mol
LogP0.11
Rot. Bonds3

About (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid

(1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid (PubChem CID 22854634) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name(1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid
PubChem CID22854634
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid
SMILESN[C@@H](Cc1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C8H11NO4S/c9-8(14(11,12)13)5-6-1-3-7(10)4-2-6/h1-4,8,10H,5,9H2,(H,11,12,13)/t8-/m1/s1
InChIKeyVBGXGIYFVLOPKW-MRVPVSSYSA-N
XLogP0.11
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.11
H-Bond Donors ≤ 53
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 (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid?
The IUPAC name of (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid (CID 22854634) is (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid.
What is the SMILES notation for (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid?
The canonical SMILES for (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid is N[C@@H](Cc1ccc(O)cc1)S(=O)(=O)O.
What is the InChIKey of (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid?
The InChIKey is VBGXGIYFVLOPKW-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H11NO4S/c9-8(14(11,12)13)5-6-1-3-7(10)4-2-6/h1-4,8,10H,5,9H2,(H,11,12,13)/t8-/m1/s1.
What are the key properties of (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid?
(1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid has a molecular weight of 217.25 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-amino-2-(4-hydroxyphenyl)ethanesulfonic acid is sourced from PubChem (CID 22854634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).