3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)

C15H38O12S3 — CID 173057634

IUPAC3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)
SMILESCC(O)(CCO)CCO.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O
InChIInChI=1S/C6H14O3.3C3H8O3S/c1-6(9,2-4-7)3-5-8;3*1-2-3-7(4,5)6/h7-9H,2-5H2,1H3;3*2-3H2,1H3,(H,4,5,6)
InChIKeyVOWXCXYBUNZZHQ-UHFFFAOYSA-N
MW506.66 g/mol
LogP0.35
Rot. Bonds10

About 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)

3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid) (PubChem CID 173057634) has the molecular formula C15H38O12S3 and a molecular weight of 506.66 g/mol. Its IUPAC name is 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid).

Molecular Properties

Compound Name3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)
PubChem CID173057634
Molecular FormulaC15H38O12S3
Molecular Weight506.66 g/mol
Exact Mass506.15
IUPAC Name3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)
SMILESCC(O)(CCO)CCO.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O
InChIInChI=1S/C6H14O3.3C3H8O3S/c1-6(9,2-4-7)3-5-8;3*1-2-3-7(4,5)6/h7-9H,2-5H2,1H3;3*2-3H2,1H3,(H,4,5,6)
InChIKeyVOWXCXYBUNZZHQ-UHFFFAOYSA-N
XLogP0.35
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
CID 121393600
CID 121393600
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
hydrazine;propane-1-sulfonic acid
CID 159325511
2-amino-2-(hydroxymethyl)propane-1,3-diol;propane-1-sulfonic acid
CID 20545768
tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 160534419
dioxetane;propane-1-sulfonic acid
CID 87756026
N-ethylethanamine;propane-1-sulfonic acid
CID 159426890
oxirane;propane-1-sulfonic acid
CID 161099007
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
bis(butane-1-sulfonic acid);propane-1,3-diol
CID 87128692

Frequently Asked Questions

What is the IUPAC name of 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)?
The IUPAC name of 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid) (CID 173057634) is 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid).
What is the SMILES notation for 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)?
The canonical SMILES for 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid) is CC(O)(CCO)CCO.CCCS(=O)(=O)O.CCCS(=O)(=O)O.CCCS(=O)(=O)O.
What is the InChIKey of 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)?
The InChIKey is VOWXCXYBUNZZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.3C3H8O3S/c1-6(9,2-4-7)3-5-8;3*1-2-3-7(4,5)6/h7-9H,2-5H2,1H3;3*2-3H2,1H3,(H,4,5,6).
What are the key properties of 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid)?
3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid) has a molecular weight of 506.66 g/mol, XLogP of 0.35, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentane-1,3,5-triol;tris(propane-1-sulfonic acid) is sourced from PubChem (CID 173057634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).