(4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride

C5H14ClNO4S — CID 19802057

IUPAC(4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OCC(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
InChIKeyHASHDGKHKSRXHR-UHFFFAOYSA-N
MW219.69 g/mol
LogP-0.91
Rot. Bonds5

About (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride

(4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride (PubChem CID 19802057) has the molecular formula C5H14ClNO4S and a molecular weight of 219.69 g/mol. Its IUPAC name is (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride.

Molecular Properties

Compound Name(4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride
PubChem CID19802057
Molecular FormulaC5H14ClNO4S
Molecular Weight219.69 g/mol
Exact Mass219.03
IUPAC Name(4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OCC(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
InChIKeyHASHDGKHKSRXHR-UHFFFAOYSA-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 (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride?
The IUPAC name of (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride (CID 19802057) is (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride.
What is the SMILES notation for (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride?
The canonical SMILES for (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride is CS(=O)(=O)OCC(O)CCN.Cl.
What is the InChIKey of (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride?
The InChIKey is HASHDGKHKSRXHR-UHFFFAOYSA-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.
What are the key properties of (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride?
(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 (4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride is sourced from PubChem (CID 19802057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).