[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate

C9H13NO4S — CID 117334239

IUPAC[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(N)CO)cc1
InChIInChI=1S/C9H13NO4S/c1-15(12,13)14-8-4-2-7(3-5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3
InChIKeyMVEACZCDYMQCLU-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.02
Rot. Bonds4

About [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate

[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate (PubChem CID 117334239) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
PubChem CID117334239
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(N)CO)cc1
InChIInChI=1S/C9H13NO4S/c1-15(12,13)14-8-4-2-7(3-5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3
InChIKeyMVEACZCDYMQCLU-UHFFFAOYSA-N
XLogP0.02
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate (CID 117334239) is [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(N)CO)cc1.
What is the InChIKey of [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate?
The InChIKey is MVEACZCDYMQCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-15(12,13)14-8-4-2-7(3-5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3.
What are the key properties of [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate?
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate has a molecular weight of 231.27 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate is sourced from PubChem (CID 117334239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).