2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)

C15H26O15S3 — CID 157350306

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)
SMILESCCC(CO)(CO)CO.O=C(O)CC=S(=O)=O.O=C(O)CC=S(=O)=O.O=C(O)CC=S(=O)=O
InChIInChI=1S/C6H14O3.3C3H4O4S/c1-2-6(3-7,4-8)5-9;3*4-3(5)1-2-8(6)7/h7-9H,2-5H2,1H3;3*2H,1H2,(H,4,5)
InChIKeyBHLJECPOLDPKPW-UHFFFAOYSA-N
MW542.56 g/mol
LogP-3.21
Rot. Bonds10

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid) (PubChem CID 157350306) has the molecular formula C15H26O15S3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)
PubChem CID157350306
Molecular FormulaC15H26O15S3
Molecular Weight542.56 g/mol
Exact Mass542.04
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)
SMILESCCC(CO)(CO)CO.O=C(O)CC=S(=O)=O.O=C(O)CC=S(=O)=O.O=C(O)CC=S(=O)=O
InChIInChI=1S/C6H14O3.3C3H4O4S/c1-2-6(3-7,4-8)5-9;3*4-3(5)1-2-8(6)7/h7-9H,2-5H2,1H3;3*2H,1H2,(H,4,5)
InChIKeyBHLJECPOLDPKPW-UHFFFAOYSA-N
XLogP-3.21
TPSA275.01 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 5-3.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506
tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 160565232
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid) (CID 157350306) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid) is CCC(CO)(CO)CO.O=C(O)CC=S(=O)=O.O=C(O)CC=S(=O)=O.O=C(O)CC=S(=O)=O.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)?
The InChIKey is BHLJECPOLDPKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.3C3H4O4S/c1-2-6(3-7,4-8)5-9;3*4-3(5)1-2-8(6)7/h7-9H,2-5H2,1H3;3*2H,1H2,(H,4,5).
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid) has a molecular weight of 542.56 g/mol, XLogP of -3.21, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-sulfonylpropanoic acid) is sourced from PubChem (CID 157350306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).