methylsulfonyl 3,6-dihydroxyhex-4-enoate

C7H12O6S — CID 123437651

IUPACmethylsulfonyl 3,6-dihydroxyhex-4-enoate
SMILESCS(=O)(=O)OC(=O)CC(O)C=CCO
InChIInChI=1S/C7H12O6S/c1-14(11,12)13-7(10)5-6(9)3-2-4-8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyWNUOJJXOEKSWLV-UHFFFAOYSA-N
MW224.23 g/mol
LogP-1.21
Rot. Bonds5

About methylsulfonyl 3,6-dihydroxyhex-4-enoate

methylsulfonyl 3,6-dihydroxyhex-4-enoate (PubChem CID 123437651) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is methylsulfonyl 3,6-dihydroxyhex-4-enoate.

Molecular Properties

Compound Namemethylsulfonyl 3,6-dihydroxyhex-4-enoate
PubChem CID123437651
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Namemethylsulfonyl 3,6-dihydroxyhex-4-enoate
SMILESCS(=O)(=O)OC(=O)CC(O)C=CCO
InChIInChI=1S/C7H12O6S/c1-14(11,12)13-7(10)5-6(9)3-2-4-8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyWNUOJJXOEKSWLV-UHFFFAOYSA-N
XLogP-1.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

formyl 3,6-dihydroxyhex-4-enoate
CID 173098007
methylsulfonyl 3-hydroxypropanoate
CID 171561772
iodo (E,3S)-7-chloro-3-hydroxyhept-4-enoate
CID 144970267
tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
CID 126677609
methyl 3,6-dihydroxy-2-methylhex-4-ene-2-sulfonate
CID 175127849
(2S)-2-amino-5-methylsulfonyloxy-5-oxopentanoic acid
CID 87765062
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
sodium 1,4-dihydroxybut-2-ene-1-sulfonate
CID 175496103
1,4-dihydroxyhept-5-en-2-one
CID 59965404
(E)-non-2-ene-1,4-diol
CID 14106146
(E,4R)-non-2-ene-1,4-diol
CID 11030095
(E,4R)-6-bromohex-2-ene-1,4-diol
CID 119097892

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 3,6-dihydroxyhex-4-enoate?
The IUPAC name of methylsulfonyl 3,6-dihydroxyhex-4-enoate (CID 123437651) is methylsulfonyl 3,6-dihydroxyhex-4-enoate.
What is the SMILES notation for methylsulfonyl 3,6-dihydroxyhex-4-enoate?
The canonical SMILES for methylsulfonyl 3,6-dihydroxyhex-4-enoate is CS(=O)(=O)OC(=O)CC(O)C=CCO.
What is the InChIKey of methylsulfonyl 3,6-dihydroxyhex-4-enoate?
The InChIKey is WNUOJJXOEKSWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S/c1-14(11,12)13-7(10)5-6(9)3-2-4-8/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of methylsulfonyl 3,6-dihydroxyhex-4-enoate?
methylsulfonyl 3,6-dihydroxyhex-4-enoate has a molecular weight of 224.23 g/mol, XLogP of -1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 3,6-dihydroxyhex-4-enoate is sourced from PubChem (CID 123437651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).