2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid

C7H19NO6S — CID 20545768

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.NC(CO)(CO)CO
InChIInChI=1S/C4H11NO3.C3H8O3S/c5-4(1-6,2-7)3-8;1-2-3-7(4,5)6/h6-8H,1-3,5H2;2-3H2,1H3,(H,4,5,6)
InChIKeyZHFOYDAIQRIQFN-UHFFFAOYSA-N
MW245.30 g/mol
LogP-2.06
Rot. Bonds5

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid (PubChem CID 20545768) has the molecular formula C7H19NO6S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
PubChem CID20545768
Molecular FormulaC7H19NO6S
Molecular Weight245.30 g/mol
Exact Mass245.09
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.NC(CO)(CO)CO
InChIInChI=1S/C4H11NO3.C3H8O3S/c5-4(1-6,2-7)3-8;1-2-3-7(4,5)6/h6-8H,1-3,5H2;2-3H2,1H3,(H,4,5,6)
InChIKeyZHFOYDAIQRIQFN-UHFFFAOYSA-N
XLogP-2.06
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274
hydrazine;propane-1-sulfonic acid
CID 159325511
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 160534419
2-amino-2-(hydroxymethyl)propane-1,3-diol;trifluoromethanesulfonic acid
CID 146318678
3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)
CID 173057634
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
dioxetane;propane-1-sulfonic acid
CID 87756026
oxirane;propane-1-sulfonic acid
CID 161099007

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid (CID 20545768) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid is CCCS(=O)(=O)O.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid?
The InChIKey is ZHFOYDAIQRIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3.C3H8O3S/c5-4(1-6,2-7)3-8;1-2-3-7(4,5)6/h6-8H,1-3,5H2;2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid has a molecular weight of 245.30 g/mol, XLogP of -2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid is sourced from PubChem (CID 20545768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).