2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate

C6H14NO6S- — CID 86307784

IUPAC2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(CO)C(CO)CO
InChIInChI=1S/C6H15NO6S/c8-3-6(4-9)7(5-10)1-2-14(11,12)13/h6,8-10H,1-5H2,(H,11,12,13)/p-1
InChIKeyGQIJAIFTYFZHJE-UHFFFAOYSA-M
MW228.25 g/mol
LogP-2.86
Rot. Bonds7

About 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate

2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate (PubChem CID 86307784) has the molecular formula C6H14NO6S- and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate
PubChem CID86307784
Molecular FormulaC6H14NO6S-
Molecular Weight228.25 g/mol
Exact Mass228.05
IUPAC Name2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate
SMILESO=S(=O)([O-])CCN(CO)C(CO)CO
InChIInChI=1S/C6H15NO6S/c8-3-6(4-9)7(5-10)1-2-14(11,12)13/h6,8-10H,1-5H2,(H,11,12,13)/p-1
InChIKeyGQIJAIFTYFZHJE-UHFFFAOYSA-M
XLogP-2.86
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-2.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol
CID 174108431
2-[hydroxy(propan-2-yl)amino]ethanesulfonate
CID 58636265
2-hydroxyethanesulfonate
CID 18931617
lithium 2-[bis(2-hydroxy-1-phenylethyl)amino]ethanesulfonate
CID 59343960
dilithium;ethane-1,2-disulfonate
CID 87246309
strontium bis(2-hydroxyethanesulfonate)
CID 87367145
2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 170223353
sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate
CID 169065808
strontium ethane-1,2-disulfonate
CID 87366284
ethane-1,2-disulfonate;silver
CID 87079782
2-[carbonofluoridoyl(methyl)amino]ethanesulfonate
CID 140799657

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate?
The IUPAC name of 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate (CID 86307784) is 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate.
What is the SMILES notation for 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate?
The canonical SMILES for 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate is O=S(=O)([O-])CCN(CO)C(CO)CO.
What is the InChIKey of 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate?
The InChIKey is GQIJAIFTYFZHJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO6S/c8-3-6(4-9)7(5-10)1-2-14(11,12)13/h6,8-10H,1-5H2,(H,11,12,13)/p-1.
What are the key properties of 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate?
2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate has a molecular weight of 228.25 g/mol, XLogP of -2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate is sourced from PubChem (CID 86307784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).