3-[hydroxy(propyl)amino]propane-1-sulfonic acid

C6H15NO4S — CID 23169120

IUPAC3-[hydroxy(propyl)amino]propane-1-sulfonic acid
SMILESCCCN(O)CCCS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-2-4-7(8)5-3-6-12(9,10)11/h8H,2-6H2,1H3,(H,9,10,11)
InChIKeyWNBYJIUJTIKBQN-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.37
Rot. Bonds6

About 3-[hydroxy(propyl)amino]propane-1-sulfonic acid

3-[hydroxy(propyl)amino]propane-1-sulfonic acid (PubChem CID 23169120) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-[hydroxy(propyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[hydroxy(propyl)amino]propane-1-sulfonic acid
PubChem CID23169120
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name3-[hydroxy(propyl)amino]propane-1-sulfonic acid
SMILESCCCN(O)CCCS(=O)(=O)O
InChIInChI=1S/C6H15NO4S/c1-2-4-7(8)5-3-6-12(9,10)11/h8H,2-6H2,1H3,(H,9,10,11)
InChIKeyWNBYJIUJTIKBQN-UHFFFAOYSA-N
XLogP0.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
CID 172853428
CID 172853428
butane-1-sulfonic acid;sulfane
CID 174687882
gold;pentane-1-sulfonic acid
CID 174800543
sodium;butane-1-sulfonic acid;hydroxide
CID 175272255
decane-1-sulfonic acid
CID 157391186
CID 172750944
CID 172750944
disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)
CID 173082419
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
azanium octadecane-1-sulfonic acid
CID 20560144

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(propyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[hydroxy(propyl)amino]propane-1-sulfonic acid (CID 23169120) is 3-[hydroxy(propyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[hydroxy(propyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[hydroxy(propyl)amino]propane-1-sulfonic acid is CCCN(O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[hydroxy(propyl)amino]propane-1-sulfonic acid?
The InChIKey is WNBYJIUJTIKBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c1-2-4-7(8)5-3-6-12(9,10)11/h8H,2-6H2,1H3,(H,9,10,11).
What are the key properties of 3-[hydroxy(propyl)amino]propane-1-sulfonic acid?
3-[hydroxy(propyl)amino]propane-1-sulfonic acid has a molecular weight of 197.26 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(propyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 23169120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).