5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid

C7H14O7S — CID 123824058

IUPAC5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid
SMILESCS(=O)(=O)OC(O)C(O)CCCC(=O)O
InChIInChI=1S/C7H14O7S/c1-15(12,13)14-7(11)5(8)3-2-4-6(9)10/h5,7-8,11H,2-4H2,1H3,(H,9,10)
InChIKeySPWYFYBSWWNGTJ-UHFFFAOYSA-N
MW242.25 g/mol
LogP-1.10
Rot. Bonds7

About 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid

5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid (PubChem CID 123824058) has the molecular formula C7H14O7S and a molecular weight of 242.25 g/mol. Its IUPAC name is 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid.

Molecular Properties

Compound Name5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid
PubChem CID123824058
Molecular FormulaC7H14O7S
Molecular Weight242.25 g/mol
Exact Mass242.05
IUPAC Name5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid
SMILESCS(=O)(=O)OC(O)C(O)CCCC(=O)O
InChIInChI=1S/C7H14O7S/c1-15(12,13)14-7(11)5(8)3-2-4-6(9)10/h5,7-8,11H,2-4H2,1H3,(H,9,10)
InChIKeySPWYFYBSWWNGTJ-UHFFFAOYSA-N
XLogP-1.10
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyloxyheptanedioic acid
CID 57165445
6-amino-5,6-dihydroxyhexanoic acid
CID 123463215
5,6-dihydroxyoctadecanoic acid
CID 5282926
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid
CID 89190263
7,8-dihydroxyhexadecanedioic acid
CID 14556981
4-methylsulfonyloxybutanoic acid
CID 19373983
5,5-dihydroxypentanoic acid
CID 57194054
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
(5R)-5-hydroxyheptanoic acid
CID 14029725
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
17,18,19-trihydroxypentatriacontanedioic acid
CID 22665136

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid?
The IUPAC name of 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid (CID 123824058) is 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid.
What is the SMILES notation for 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid?
The canonical SMILES for 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid is CS(=O)(=O)OC(O)C(O)CCCC(=O)O.
What is the InChIKey of 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid?
The InChIKey is SPWYFYBSWWNGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O7S/c1-15(12,13)14-7(11)5(8)3-2-4-6(9)10/h5,7-8,11H,2-4H2,1H3,(H,9,10).
What are the key properties of 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid?
5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid has a molecular weight of 242.25 g/mol, XLogP of -1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-6-methylsulfonyloxyhexanoic acid is sourced from PubChem (CID 123824058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).