methylsulfonyl 3-hydroxypropanoate

C4H8O5S — CID 171561772

IUPACmethylsulfonyl 3-hydroxypropanoate
SMILESCS(=O)(=O)OC(=O)CCO
InChIInChI=1S/C4H8O5S/c1-10(7,8)9-4(6)2-3-5/h5H,2-3H2,1H3
InChIKeyHFEAGSDVESWWAA-UHFFFAOYSA-N
MW168.17 g/mol
LogP-1.13
Rot. Bonds3

About methylsulfonyl 3-hydroxypropanoate

methylsulfonyl 3-hydroxypropanoate (PubChem CID 171561772) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is methylsulfonyl 3-hydroxypropanoate.

Molecular Properties

Compound Namemethylsulfonyl 3-hydroxypropanoate
PubChem CID171561772
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Namemethylsulfonyl 3-hydroxypropanoate
SMILESCS(=O)(=O)OC(=O)CCO
InChIInChI=1S/C4H8O5S/c1-10(7,8)9-4(6)2-3-5/h5H,2-3H2,1H3
InChIKeyHFEAGSDVESWWAA-UHFFFAOYSA-N
XLogP-1.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-methylsulfonyloxy-5-oxopentanoic acid
CID 87765062
methylsulfonyl 3,6-dihydroxyhex-4-enoate
CID 123437651
methane;methyl 3-hydroxypropanoate
CID 165023436
ethyl 3-hydroxypropanoate
CID 160663371
2-hydroxyethylsulfonyl hexanoate
CID 23466399
bis(acetyloxysulfonyl) butanedioate
CID 118268236
propyl 3-hydroxypropanoate
CID 12778693
2-aminoethanol;methylsulfonylmethane
CID 174641352
butane-1,4-diol;methyl methanesulfonate
CID 175275162
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
dichloromethane;ethyl 3-hydroxypropanoate
CID 22030839
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 3-hydroxypropanoate?
The IUPAC name of methylsulfonyl 3-hydroxypropanoate (CID 171561772) is methylsulfonyl 3-hydroxypropanoate.
What is the SMILES notation for methylsulfonyl 3-hydroxypropanoate?
The canonical SMILES for methylsulfonyl 3-hydroxypropanoate is CS(=O)(=O)OC(=O)CCO.
What is the InChIKey of methylsulfonyl 3-hydroxypropanoate?
The InChIKey is HFEAGSDVESWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c1-10(7,8)9-4(6)2-3-5/h5H,2-3H2,1H3.
What are the key properties of methylsulfonyl 3-hydroxypropanoate?
methylsulfonyl 3-hydroxypropanoate has a molecular weight of 168.17 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 3-hydroxypropanoate is sourced from PubChem (CID 171561772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).