2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid

C6H15NO6S — CID 88640887

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNC(O)C(CO)CO
InChIInChI=1S/C6H15NO6S/c8-3-5(4-9)6(10)7-1-2-14(11,12)13/h5-10H,1-4H2,(H,11,12,13)
InChIKeyCSXYDCQTAJYICM-UHFFFAOYSA-N
MW229.25 g/mol
LogP-2.62
Rot. Bonds7

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid

2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid (PubChem CID 88640887) has the molecular formula C6H15NO6S and a molecular weight of 229.25 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid
PubChem CID88640887
Molecular FormulaC6H15NO6S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNC(O)C(CO)CO
InChIInChI=1S/C6H15NO6S/c8-3-5(4-9)6(10)7-1-2-14(11,12)13/h5-10H,1-4H2,(H,11,12,13)
InChIKeyCSXYDCQTAJYICM-UHFFFAOYSA-N
XLogP-2.62
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxybutan-2-ylamino)ethanesulfonic acid
CID 54222396
2-(2,3-dihydroxypropylamino)ethanesulfonic acid
CID 20545750
3-(1,3-dihydroxybutan-2-ylamino)propane-1-sulfonic acid
CID 54026549
2-(2,3-dihydroxypropylamino)ethanesulfonic acid;propane-1-sulfonic acid
CID 20545749
3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
CID 155167279
2-(chloroamino)ethanesulfonic acid
CID 143011551
3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
CID 58052830
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;sulfuric acid
CID 87528272
CID 87664678
CID 87664678
2-(2-sulfoethylamino)pentanedioic acid
CID 18425093
2-(icosan-8-ylamino)ethanesulfonic acid
CID 170315512

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid (CID 88640887) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid is O=S(=O)(O)CCNC(O)C(CO)CO.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid?
The InChIKey is CSXYDCQTAJYICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO6S/c8-3-5(4-9)6(10)7-1-2-14(11,12)13/h5-10H,1-4H2,(H,11,12,13).
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid has a molecular weight of 229.25 g/mol, XLogP of -2.62, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88640887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).