dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate

C12H12O5S — CID 11097538

IUPACdimethyl (E)-2-(benzenesulfinyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)S(=O)c1ccccc1
InChIInChI=1S/C12H12O5S/c1-16-11(13)8-10(12(14)17-2)18(15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyWHCCMCFALCTFHM-CSKARUKUSA-N
MW268.29 g/mol
LogP1.02
Rot. Bonds4

About dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate

dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate (PubChem CID 11097538) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(benzenesulfinyl)but-2-enedioate
PubChem CID11097538
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Namedimethyl (E)-2-(benzenesulfinyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)S(=O)c1ccccc1
InChIInChI=1S/C12H12O5S/c1-16-11(13)8-10(12(14)17-2)18(15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyWHCCMCFALCTFHM-CSKARUKUSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate 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 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
3-(Phenylthio)-2(5H)-furanone
CID 341958
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate (CID 11097538) is dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)S(=O)c1ccccc1.
What is the InChIKey of dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate?
The InChIKey is WHCCMCFALCTFHM-CSKARUKUSA-N. The full InChI is InChI=1S/C12H12O5S/c1-16-11(13)8-10(12(14)17-2)18(15)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+.
What are the key properties of dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate?
dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate has a molecular weight of 268.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(benzenesulfinyl)but-2-enedioate is sourced from PubChem (CID 11097538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).