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

C17H42O12S3 — CID 160534419

IUPACtris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CO.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O
InChIInChI=1S/C5H12O3.3C4H10O3S/c1-5(2-6,3-7)4-8;3*1-2-3-4-8(5,6)7/h6-8H,2-4H2,1H3;3*2-4H2,1H3,(H,5,6,7)
InChIKeyQVYRONBSERJPBV-UHFFFAOYSA-N
MW534.71 g/mol
LogP0.99
Rot. Bonds12

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

tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol (PubChem CID 160534419) has the molecular formula C17H42O12S3 and a molecular weight of 534.71 g/mol. Its IUPAC name is tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Nametris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
PubChem CID160534419
Molecular FormulaC17H42O12S3
Molecular Weight534.71 g/mol
Exact Mass534.18
IUPAC Nametris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CO.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O
InChIInChI=1S/C5H12O3.3C4H10O3S/c1-5(2-6,3-7)4-8;3*1-2-3-4-8(5,6)7/h6-8H,2-4H2,1H3;3*2-4H2,1H3,(H,5,6,7)
InChIKeyQVYRONBSERJPBV-UHFFFAOYSA-N
XLogP0.99
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 50.99
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

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
bis(butane-1-sulfonic acid);propane-1,3-diol
CID 87128692
CID 172750944
CID 172750944
sodium;butane-1-sulfonic acid;hydroxide
CID 175272255
acetic acid;butane-1-sulfonic acid
CID 87107908
decane-1-sulfonic acid
CID 157391186
gold;pentane-1-sulfonic acid
CID 174800543
butan-1-amine;butane-1-sulfonic acid
CID 159596824
ethanesulfonic acid;pentane
CID 174496196
decane-1-sulfonic acid;silver
CID 72587294

Frequently Asked Questions

What is the IUPAC name of tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The IUPAC name of tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol (CID 160534419) is tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol.
What is the SMILES notation for tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The canonical SMILES for tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol is CC(CO)(CO)CO.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.
What is the InChIKey of tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The InChIKey is QVYRONBSERJPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.3C4H10O3S/c1-5(2-6,3-7)4-8;3*1-2-3-4-8(5,6)7/h6-8H,2-4H2,1H3;3*2-4H2,1H3,(H,5,6,7).
What are the key properties of tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol?
tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol has a molecular weight of 534.71 g/mol, XLogP of 0.99, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 160534419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).