[(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride

C5H14ClNO4S — CID 86746482

IUPAC[(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC[C@@H](O)CCN.Cl
InChIInChI=1S/C5H13NO4S.ClH/c1-11(8,9)10-4-5(7)2-3-6;/h5,7H,2-4,6H2,1H3;1H/t5-;/m0./s1
InChIKeyHASHDGKHKSRXHR-JEDNCBNOSA-N
MW219.69 g/mol
LogP-0.91
Rot. Bonds5

About [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride

[(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride (PubChem CID 86746482) has the molecular formula C5H14ClNO4S and a molecular weight of 219.69 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride
PubChem CID86746482
Molecular FormulaC5H14ClNO4S
Molecular Weight219.69 g/mol
Exact Mass219.03
IUPAC Name[(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC[C@@H](O)CCN.Cl
InChIInChI=1S/C5H13NO4S.ClH/c1-11(8,9)10-4-5(7)2-3-6;/h5,7H,2-4,6H2,1H3;1H/t5-;/m0./s1
InChIKeyHASHDGKHKSRXHR-JEDNCBNOSA-N
XLogP-0.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 5-0.91
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 [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride?
The IUPAC name of [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride (CID 86746482) is [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride?
The canonical SMILES for [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride is CS(=O)(=O)OC[C@@H](O)CCN.Cl.
What is the InChIKey of [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride?
The InChIKey is HASHDGKHKSRXHR-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H13NO4S.ClH/c1-11(8,9)10-4-5(7)2-3-6;/h5,7H,2-4,6H2,1H3;1H/t5-;/m0./s1.
What are the key properties of [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride?
[(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride has a molecular weight of 219.69 g/mol, XLogP of -0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxybutyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 86746482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).