dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate

C16H18O7S — CID 14862278

IUPACdimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCOC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C16H18O7S/c1-21-14(17)12(15(18)22-2)11-8-9-23-16(19)13(11)24(20)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3
InChIKeyHNEDRLYMFZGQOK-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.69
Rot. Bonds5

About dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate

dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate (PubChem CID 14862278) has the molecular formula C16H18O7S and a molecular weight of 354.38 g/mol. Its IUPAC name is dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate
PubChem CID14862278
Molecular FormulaC16H18O7S
Molecular Weight354.38 g/mol
Exact Mass354.08
IUPAC Namedimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCOC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C16H18O7S/c1-21-14(17)12(15(18)22-2)11-8-9-23-16(19)13(11)24(20)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3
InChIKeyHNEDRLYMFZGQOK-UHFFFAOYSA-N
XLogP0.69
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfinyl)-4-ethenyloxan-2-one
CID 14862277
3-(benzenesulfinyl)-4-ethyloxolan-2-one
CID 86123470
methyl (2R)-2-[(3R)-2-oxooxolan-3-yl]propanoate
CID 177494846
[(3S)-2-oxooxolan-3-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848057
[(3S)-2-oxooxolan-3-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617153
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfinyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 10938383
dimethyl 2-(1-benzylpiperidin-1-ium-4-yl)propanedioate chloride
CID 11142400
3-(4-bromophenoxy)oxolan-2-one;methyl 2-(4-bromophenoxy)-4-hydroxybutanoate
CID 159914237
3-methyl-4-(1-phenylpropyl)oxan-2-one
CID 139988641
dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate
CID 625387
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate?
The IUPAC name of dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate (CID 14862278) is dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate?
The canonical SMILES for dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate is COC(=O)C(C(=O)OC)C1CCOC(=O)C1S(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate?
The InChIKey is HNEDRLYMFZGQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7S/c1-21-14(17)12(15(18)22-2)11-8-9-23-16(19)13(11)24(20)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3.
What are the key properties of dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate?
dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate has a molecular weight of 354.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(benzenesulfinyl)-2-oxooxan-4-yl]propanedioate is sourced from PubChem (CID 14862278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).