[3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate

C10H15NO5S — CID 6366997

IUPAC[3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC(O)CCOc1ccc(N)cc1
InChIInChI=1S/C10H15NO5S/c1-17(13,14)16-10(12)6-7-15-9-4-2-8(11)3-5-9/h2-5,10,12H,6-7,11H2,1H3
InChIKeyORZFZWMCUYSIMR-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.33
Rot. Bonds6

About [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate

[3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate (PubChem CID 6366997) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate
PubChem CID6366997
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name[3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC(O)CCOc1ccc(N)cc1
InChIInChI=1S/C10H15NO5S/c1-17(13,14)16-10(12)6-7-15-9-4-2-8(11)3-5-9/h2-5,10,12H,6-7,11H2,1H3
InChIKeyORZFZWMCUYSIMR-UHFFFAOYSA-N
XLogP0.33
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate?
The IUPAC name of [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate (CID 6366997) is [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate.
What is the SMILES notation for [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate?
The canonical SMILES for [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate is CS(=O)(=O)OC(O)CCOc1ccc(N)cc1.
What is the InChIKey of [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate?
The InChIKey is ORZFZWMCUYSIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-17(13,14)16-10(12)6-7-15-9-4-2-8(11)3-5-9/h2-5,10,12H,6-7,11H2,1H3.
What are the key properties of [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate?
[3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate has a molecular weight of 261.30 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate is sourced from PubChem (CID 6366997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).