2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid

C8H19NO5S — CID 170223353

IUPAC2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
SMILESCCC(CO)N(CCO)CCS(=O)(=O)O
InChIInChI=1S/C8H19NO5S/c1-2-8(7-11)9(3-5-10)4-6-15(12,13)14/h8,10-11H,2-7H2,1H3,(H,12,13,14)
InChIKeyJHBSAXPNWJKVSV-UHFFFAOYSA-N
MW241.31 g/mol
LogP-1.06
Rot. Bonds8

About 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid

2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid (PubChem CID 170223353) has the molecular formula C8H19NO5S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
PubChem CID170223353
Molecular FormulaC8H19NO5S
Molecular Weight241.31 g/mol
Exact Mass241.10
IUPAC Name2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
SMILESCCC(CO)N(CCO)CCS(=O)(=O)O
InChIInChI=1S/C8H19NO5S/c1-2-8(7-11)9(3-5-10)4-6-15(12,13)14/h8,10-11H,2-7H2,1H3,(H,12,13,14)
InChIKeyJHBSAXPNWJKVSV-UHFFFAOYSA-N
XLogP-1.06
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(2-hydroxyethyl)amino]butan-1-ol
CID 87456981
1,2-dihydroxy-3-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]propane-1-sulfonate
CID 169065701
2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
CID 162089252
azane;2-[bis(2-hydroxyethyl)amino]tetradecan-1-ol;sulfuric acid
CID 174235324
2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
CID 159321918
2-[hexan-3-yl(methyl)amino]ethanesulfonic acid
CID 142409189
2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
CID 175207479
2-[butan-2-yl(methyl)amino]ethanesulfonic acid
CID 170225415
3-[1-hydroxybutan-2-yl(propyl)amino]propanoic acid
CID 82328088
2-[3-methoxypropyl(pentan-3-yl)amino]ethanol
CID 62015077
2-[pentan-3-yl(9-sulfanylnonyl)amino]ethanol
CID 105344178
2-[dodecyl(2-hydroxyethyl)amino]tetracosan-1-ol
CID 157153844

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid (CID 170223353) is 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid is CCC(CO)N(CCO)CCS(=O)(=O)O.
What is the InChIKey of 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid?
The InChIKey is JHBSAXPNWJKVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO5S/c1-2-8(7-11)9(3-5-10)4-6-15(12,13)14/h8,10-11H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid?
2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid has a molecular weight of 241.31 g/mol, XLogP of -1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 170223353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).