(4-amino-2-hydroxybutyl) methanesulfonate

C5H13NO4S — CID 19802058

IUPAC(4-amino-2-hydroxybutyl) methanesulfonate
SMILESCS(=O)(=O)OCC(O)CCN
InChIInChI=1S/C5H13NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3
InChIKeyJOTZXKBMJSFTCI-UHFFFAOYSA-N
MW183.23 g/mol
LogP-1.33
Rot. Bonds5

About (4-amino-2-hydroxybutyl) methanesulfonate

(4-amino-2-hydroxybutyl) methanesulfonate (PubChem CID 19802058) has the molecular formula C5H13NO4S and a molecular weight of 183.23 g/mol. Its IUPAC name is (4-amino-2-hydroxybutyl) methanesulfonate.

Molecular Properties

Compound Name(4-amino-2-hydroxybutyl) methanesulfonate
PubChem CID19802058
Molecular FormulaC5H13NO4S
Molecular Weight183.23 g/mol
Exact Mass183.06
IUPAC Name(4-amino-2-hydroxybutyl) methanesulfonate
SMILESCS(=O)(=O)OCC(O)CCN
InChIInChI=1S/C5H13NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3
InChIKeyJOTZXKBMJSFTCI-UHFFFAOYSA-N
XLogP-1.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-1.33
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?
The IUPAC name of (4-amino-2-hydroxybutyl) methanesulfonate (CID 19802058) is (4-amino-2-hydroxybutyl) methanesulfonate.
What is the SMILES notation for (4-amino-2-hydroxybutyl) methanesulfonate?
The canonical SMILES for (4-amino-2-hydroxybutyl) methanesulfonate is CS(=O)(=O)OCC(O)CCN.
What is the InChIKey of (4-amino-2-hydroxybutyl) methanesulfonate?
The InChIKey is JOTZXKBMJSFTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3.
What are the key properties of (4-amino-2-hydroxybutyl) methanesulfonate?
(4-amino-2-hydroxybutyl) methanesulfonate has a molecular weight of 183.23 g/mol, XLogP of -1.33, 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 is sourced from PubChem (CID 19802058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).