4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid

C8H19NO5S — CID 22348636

IUPAC4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCN(CCO)CCO
InChIInChI=1S/C8H19NO5S/c10-6-4-9(5-7-11)3-1-2-8-15(12,13)14/h10-11H,1-8H2,(H,12,13,14)
InChIKeySEUSYTLWRYJGCV-UHFFFAOYSA-N
MW241.31 g/mol
LogP-1.06
Rot. Bonds9

About 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid

4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid (PubChem CID 22348636) has the molecular formula C8H19NO5S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
PubChem CID22348636
Molecular FormulaC8H19NO5S
Molecular Weight241.31 g/mol
Exact Mass241.10
IUPAC Name4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCN(CCO)CCO
InChIInChI=1S/C8H19NO5S/c10-6-4-9(5-7-11)3-1-2-8-15(12,13)14/h10-11H,1-8H2,(H,12,13,14)
InChIKeySEUSYTLWRYJGCV-UHFFFAOYSA-N
XLogP-1.06
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
CID 173031476
2-[2-hydroxyethyl(3-methylsulfonylpropyl)amino]ethanol
CID 63196306
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
CID 131862284
2-[bis[3-[bis(2-hydroxyethyl)amino]propyl]amino]ethanol
CID 167139785
octane-1,8-disulfonic acid
CID 18172926
CID 175797293
CID 175797293
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid (CID 22348636) is 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid is O=S(=O)(O)CCCCN(CCO)CCO.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid?
The InChIKey is SEUSYTLWRYJGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO5S/c10-6-4-9(5-7-11)3-1-2-8-15(12,13)14/h10-11H,1-8H2,(H,12,13,14).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid?
4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid has a molecular weight of 241.31 g/mol, XLogP of -1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 22348636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).