[4-[(2R)-2-aminopropyl]phenyl] methanesulfonate

C10H15NO3S — CID 87422644

IUPAC[4-[(2R)-2-aminopropyl]phenyl] methanesulfonate
SMILESC[C@@H](N)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H15NO3S/c1-8(11)7-9-3-5-10(6-4-9)14-15(2,12)13/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1
InChIKeyNDCFXUNIATVHTF-MRVPVSSYSA-N
MW229.30 g/mol
LogP0.91
Rot. Bonds4

About [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate

[4-[(2R)-2-aminopropyl]phenyl] methanesulfonate (PubChem CID 87422644) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(2R)-2-aminopropyl]phenyl] methanesulfonate
PubChem CID87422644
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name[4-[(2R)-2-aminopropyl]phenyl] methanesulfonate
SMILESC[C@@H](N)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H15NO3S/c1-8(11)7-9-3-5-10(6-4-9)14-15(2,12)13/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1
InChIKeyNDCFXUNIATVHTF-MRVPVSSYSA-N
XLogP0.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R)-2-aminopropyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate (CID 87422644) is [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate is C[C@@H](N)Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate?
The InChIKey is NDCFXUNIATVHTF-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-8(11)7-9-3-5-10(6-4-9)14-15(2,12)13/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1.
What are the key properties of [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate?
[4-[(2R)-2-aminopropyl]phenyl] methanesulfonate has a molecular weight of 229.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-aminopropyl]phenyl] methanesulfonate is sourced from PubChem (CID 87422644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).