hydroxymethyl 2-aminoethanesulfonate

C3H9NO4S — CID 54486591

IUPAChydroxymethyl 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)OCO
InChIInChI=1S/C3H9NO4S/c4-1-2-9(6,7)8-3-5/h5H,1-4H2
InChIKeyXSTBDFVCKNUTDP-UHFFFAOYSA-N
MW155.17 g/mol
LogP-1.76
Rot. Bonds4

About hydroxymethyl 2-aminoethanesulfonate

hydroxymethyl 2-aminoethanesulfonate (PubChem CID 54486591) has the molecular formula C3H9NO4S and a molecular weight of 155.17 g/mol. Its IUPAC name is hydroxymethyl 2-aminoethanesulfonate.

Molecular Properties

Compound Namehydroxymethyl 2-aminoethanesulfonate
PubChem CID54486591
Molecular FormulaC3H9NO4S
Molecular Weight155.17 g/mol
Exact Mass155.03
IUPAC Namehydroxymethyl 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)OCO
InChIInChI=1S/C3H9NO4S/c4-1-2-9(6,7)8-3-5/h5H,1-4H2
InChIKeyXSTBDFVCKNUTDP-UHFFFAOYSA-N
XLogP-1.76
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 hydroxymethyl 2-aminoethanesulfonate?
The IUPAC name of hydroxymethyl 2-aminoethanesulfonate (CID 54486591) is hydroxymethyl 2-aminoethanesulfonate.
What is the SMILES notation for hydroxymethyl 2-aminoethanesulfonate?
The canonical SMILES for hydroxymethyl 2-aminoethanesulfonate is NCCS(=O)(=O)OCO.
What is the InChIKey of hydroxymethyl 2-aminoethanesulfonate?
The InChIKey is XSTBDFVCKNUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO4S/c4-1-2-9(6,7)8-3-5/h5H,1-4H2.
What are the key properties of hydroxymethyl 2-aminoethanesulfonate?
hydroxymethyl 2-aminoethanesulfonate has a molecular weight of 155.17 g/mol, XLogP of -1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-aminoethanesulfonate is sourced from PubChem (CID 54486591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).