3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid

C9H21NO9S2 — CID 54366131

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN(CCS(=O)(=O)O)C(CO)(CO)CO
InChIInChI=1S/C9H21NO9S2/c11-6-9(7-12,8-13)10(3-5-21(17,18)19)2-1-4-20(14,15)16/h11-13H,1-8H2,(H,14,15,16)(H,17,18,19)
InChIKeyUPXHSVCVADSREI-UHFFFAOYSA-N
MW351.40 g/mol
LogP-2.83
Rot. Bonds11

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid (PubChem CID 54366131) has the molecular formula C9H21NO9S2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid
PubChem CID54366131
Molecular FormulaC9H21NO9S2
Molecular Weight351.40 g/mol
Exact Mass351.07
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN(CCS(=O)(=O)O)C(CO)(CO)CO
InChIInChI=1S/C9H21NO9S2/c11-6-9(7-12,8-13)10(3-5-21(17,18)19)2-1-4-20(14,15)16/h11-13H,1-8H2,(H,14,15,16)(H,17,18,19)
InChIKeyUPXHSVCVADSREI-UHFFFAOYSA-N
XLogP-2.83
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-2.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid
CID 57223750
3-[hydroxy(propyl)amino]propane-1-sulfonic acid
CID 23169120
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-(hydroxymethyl)amino]propane-1-sulfonate
CID 169065808
disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)
CID 173082419
CID 88853027
CID 88853027
octane-1,8-disulfonic acid
CID 18172926
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
CID 175797293
CID 175797293
4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
CID 22348636
2-[butyl(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 156729767
3-[methyl-[methyl(3-sulfopropyl)carbamoyl]amino]propane-1-sulfonic acid
CID 58598637
pentane-1,5-disulfonic acid;hydrate
CID 133062445

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid (CID 54366131) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid is O=S(=O)(O)CCCN(CCS(=O)(=O)O)C(CO)(CO)CO.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid?
The InChIKey is UPXHSVCVADSREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO9S2/c11-6-9(7-12,8-13)10(3-5-21(17,18)19)2-1-4-20(14,15)16/h11-13H,1-8H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid has a molecular weight of 351.40 g/mol, XLogP of -2.83, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-(2-sulfoethyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 54366131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).