1,5-dihydroxy-4-methylpentane-2-sulfonic acid

C6H14O5S — CID 87342373

IUPAC1,5-dihydroxy-4-methylpentane-2-sulfonic acid
SMILESCC(CO)CC(CO)S(=O)(=O)O
InChIInChI=1S/C6H14O5S/c1-5(3-7)2-6(4-8)12(9,10)11/h5-8H,2-4H2,1H3,(H,9,10,11)
InChIKeyMDJITQWGRYAGQQ-UHFFFAOYSA-N
MW198.24 g/mol
LogP-0.75
Rot. Bonds5

About 1,5-dihydroxy-4-methylpentane-2-sulfonic acid

1,5-dihydroxy-4-methylpentane-2-sulfonic acid (PubChem CID 87342373) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is 1,5-dihydroxy-4-methylpentane-2-sulfonic acid.

Molecular Properties

Compound Name1,5-dihydroxy-4-methylpentane-2-sulfonic acid
PubChem CID87342373
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Name1,5-dihydroxy-4-methylpentane-2-sulfonic acid
SMILESCC(CO)CC(CO)S(=O)(=O)O
InChIInChI=1S/C6H14O5S/c1-5(3-7)2-6(4-8)12(9,10)11/h5-8H,2-4H2,1H3,(H,9,10,11)
InChIKeyMDJITQWGRYAGQQ-UHFFFAOYSA-N
XLogP-0.75
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethylpentane-1,5-diol
CID 10964552
potassium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173180186
sodium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173001274
CID 87079016
CID 87079016
disodium;2-methylpropane-1,3-diol;sulfate
CID 158006830
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;sulfuric acid
CID 87528272
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
2-methylsulfonylbutan-1-ol
CID 117037681
1-amino-4-hydroxypentane-2-sulfonic acid
CID 150612541
2,4-dimethylheptane-1,7-diol
CID 175358767

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-4-methylpentane-2-sulfonic acid?
The IUPAC name of 1,5-dihydroxy-4-methylpentane-2-sulfonic acid (CID 87342373) is 1,5-dihydroxy-4-methylpentane-2-sulfonic acid.
What is the SMILES notation for 1,5-dihydroxy-4-methylpentane-2-sulfonic acid?
The canonical SMILES for 1,5-dihydroxy-4-methylpentane-2-sulfonic acid is CC(CO)CC(CO)S(=O)(=O)O.
What is the InChIKey of 1,5-dihydroxy-4-methylpentane-2-sulfonic acid?
The InChIKey is MDJITQWGRYAGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S/c1-5(3-7)2-6(4-8)12(9,10)11/h5-8H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 1,5-dihydroxy-4-methylpentane-2-sulfonic acid?
1,5-dihydroxy-4-methylpentane-2-sulfonic acid has a molecular weight of 198.24 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-4-methylpentane-2-sulfonic acid is sourced from PubChem (CID 87342373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).