1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid

C6H14O6S — CID 175042463

IUPAC1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid
SMILESCC(CO)C(CO)(CO)S(=O)(=O)O
InChIInChI=1S/C6H14O6S/c1-5(2-7)6(3-8,4-9)13(10,11)12/h5,7-9H,2-4H2,1H3,(H,10,11,12)
InChIKeyUJQLQPWHPLKICD-UHFFFAOYSA-N
MW214.24 g/mol
LogP-1.77
Rot. Bonds5

About 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid

1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid (PubChem CID 175042463) has the molecular formula C6H14O6S and a molecular weight of 214.24 g/mol. Its IUPAC name is 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid
PubChem CID175042463
Molecular FormulaC6H14O6S
Molecular Weight214.24 g/mol
Exact Mass214.05
IUPAC Name1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid
SMILESCC(CO)C(CO)(CO)S(=O)(=O)O
InChIInChI=1S/C6H14O6S/c1-5(2-7)6(3-8,4-9)13(10,11)12/h5,7-9H,2-4H2,1H3,(H,10,11,12)
InChIKeyUJQLQPWHPLKICD-UHFFFAOYSA-N
XLogP-1.77
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2-diol;sulfuric acid
CID 87528272
propane-1,2-diol;sulfuric acid
CID 173459589
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
N-[(2S)-1-hydroxy-2,3-dimethylbutan-2-yl]methanesulfonamide
CID 59560469
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512
sulfuric acid;tetramethylphosphanium
CID 87132357
2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
CID 86663656
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol
CID 87645352
3,3,3-trifluoro-2-methylpropan-1-ol
CID 10148993
2,2-dimethylpropane;(2R)-2,3,3-trimethylbutan-1-ol
CID 158433518
1,1,1-trifluoro-N-[(2R)-1-hydroxypropan-2-yl]methanesulfonamide
CID 79027896

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid?
The IUPAC name of 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid (CID 175042463) is 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid.
What is the SMILES notation for 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid?
The canonical SMILES for 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid is CC(CO)C(CO)(CO)S(=O)(=O)O.
What is the InChIKey of 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid?
The InChIKey is UJQLQPWHPLKICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6S/c1-5(2-7)6(3-8,4-9)13(10,11)12/h5,7-9H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid?
1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid has a molecular weight of 214.24 g/mol, XLogP of -1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutane-2-sulfonic acid is sourced from PubChem (CID 175042463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).