dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate

C12H14O8S — CID 139815316

IUPACdimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
SMILESCOC(=O)C(O)C(OS(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O8S/c1-18-11(14)9(13)10(12(15)19-2)20-21(16,17)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3
InChIKeyWLTPUHAFHVRTMW-UHFFFAOYSA-N
MW318.30 g/mol
LogP-0.53
Rot. Bonds6

About dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate

dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate (PubChem CID 139815316) has the molecular formula C12H14O8S and a molecular weight of 318.30 g/mol. Its IUPAC name is dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
PubChem CID139815316
Molecular FormulaC12H14O8S
Molecular Weight318.30 g/mol
Exact Mass318.04
IUPAC Namedimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
SMILESCOC(=O)C(O)C(OS(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O8S/c1-18-11(14)9(13)10(12(15)19-2)20-21(16,17)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3
InChIKeyWLTPUHAFHVRTMW-UHFFFAOYSA-N
XLogP-0.53
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355874
trimethylsilyl 2-(benzenesulfonyloxy)propanoate
CID 88550747
dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 171755866
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate
CID 121014544
methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
CID 70080026

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate?
The IUPAC name of dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate (CID 139815316) is dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate?
The canonical SMILES for dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate is COC(=O)C(O)C(OS(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate?
The InChIKey is WLTPUHAFHVRTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8S/c1-18-11(14)9(13)10(12(15)19-2)20-21(16,17)8-6-4-3-5-7-8/h3-7,9-10,13H,1-2H3.
What are the key properties of dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate?
dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate has a molecular weight of 318.30 g/mol, XLogP of -0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate is sourced from PubChem (CID 139815316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).