3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid

C7H17NO5S — CID 57223750

IUPAC3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid
SMILESCC(O)N(CCCS(=O)(=O)O)C(C)O
InChIInChI=1S/C7H17NO5S/c1-6(9)8(7(2)10)4-3-5-14(11,12)13/h6-7,9-10H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyYLRSGHCNKNKJTC-UHFFFAOYSA-N
MW227.28 g/mol
LogP-0.76
Rot. Bonds6

About 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid

3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid (PubChem CID 57223750) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid
PubChem CID57223750
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid
SMILESCC(O)N(CCCS(=O)(=O)O)C(C)O
InChIInChI=1S/C7H17NO5S/c1-6(9)8(7(2)10)4-3-5-14(11,12)13/h6-7,9-10H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyYLRSGHCNKNKJTC-UHFFFAOYSA-N
XLogP-0.76
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[bis(1-hydroxyethyl)amino]propan-1-ol
CID 57254428
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid
CID 54366131
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637
1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol
CID 57194430
3-[hydroxy(propyl)amino]propane-1-sulfonic acid
CID 23169120
1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid
CID 87203656
3-[diphosphonomethyl(methyl)amino]propane-1-sulfonic acid
CID 88769209
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
16-methylheptadecane-1-sulfonic acid
CID 19380804
3-methylhexane-1,6-disulfonic acid
CID 172692648
1-[5-aminopentyl(1-hydroxyethyl)amino]ethanol
CID 87634485
octane-1,8-disulfonic acid
CID 18172926

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid (CID 57223750) is 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid is CC(O)N(CCCS(=O)(=O)O)C(C)O.
What is the InChIKey of 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid?
The InChIKey is YLRSGHCNKNKJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S/c1-6(9)8(7(2)10)4-3-5-14(11,12)13/h6-7,9-10H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid?
3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid has a molecular weight of 227.28 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 57223750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).