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

C14H36O12S3 — CID 160705274

IUPAC2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
SMILESCC(CO)(CO)CO.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O
InChIInChI=1S/C5H12O3.3C3H8O3S/c1-5(2-6,3-7)4-8;3*1-2-3-7(4,5)6/h6-8H,2-4H2,1H3;3*2-3H2,1H3,(H,4,5,6)
InChIKeyRRDJAQIPNAKBEM-UHFFFAOYSA-N
MW492.63 g/mol
LogP-0.18
Rot. Bonds9

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

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid) (PubChem CID 160705274) has the molecular formula C14H36O12S3 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid).

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
PubChem CID160705274
Molecular FormulaC14H36O12S3
Molecular Weight492.63 g/mol
Exact Mass492.14
IUPAC Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
SMILESCC(CO)(CO)CO.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O
InChIInChI=1S/C5H12O3.3C3H8O3S/c1-5(2-6,3-7)4-8;3*1-2-3-7(4,5)6/h6-8H,2-4H2,1H3;3*2-3H2,1H3,(H,4,5,6)
InChIKeyRRDJAQIPNAKBEM-UHFFFAOYSA-N
XLogP-0.18
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 160534419
2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
CID 20545768
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
hydrazine;propane-1-sulfonic acid
CID 159325511
3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)
CID 173057634
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
CID 71389262
dioxetane;propane-1-sulfonic acid
CID 87756026
oxirane;propane-1-sulfonic acid
CID 161099007
1-chloropropan-1-amine;propane-1-sulfonic acid
CID 174734395

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)?
The IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid) (CID 160705274) is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid).
What is the SMILES notation for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)?
The canonical SMILES for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid) is CC(CO)(CO)CO.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)?
The InChIKey is RRDJAQIPNAKBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.3C3H8O3S/c1-5(2-6,3-7)4-8;3*1-2-3-7(4,5)6/h6-8H,2-4H2,1H3;3*2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)?
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid) has a molecular weight of 492.63 g/mol, XLogP of -0.18, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid) is sourced from PubChem (CID 160705274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).