dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate

C18H20O6S — CID 15732241

IUPACdimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C=C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O6S/c1-4-13-10-18(16(19)23-2,17(20)24-3)11-14(13)12-25(21,22)15-8-6-5-7-9-15/h4-9,11,13H,1,10,12H2,2-3H3
InChIKeyKHSPXKHQKAISCP-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.92
Rot. Bonds6

About dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate

dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate (PubChem CID 15732241) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate
PubChem CID15732241
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Namedimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C=C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O6S/c1-4-13-10-18(16(19)23-2,17(20)24-3)11-14(13)12-25(21,22)15-8-6-5-7-9-15/h4-9,11,13H,1,10,12H2,2-3H3
InChIKeyKHSPXKHQKAISCP-UHFFFAOYSA-N
XLogP1.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
CID 134203546
dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10086851
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
CID 11360884
methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
CID 11381234
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate (CID 15732241) is dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)C=C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is KHSPXKHQKAISCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-4-13-10-18(16(19)23-2,17(20)24-3)11-14(13)12-25(21,22)15-8-6-5-7-9-15/h4-9,11,13H,1,10,12H2,2-3H3.
What are the key properties of dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate?
dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(benzenesulfonylmethyl)-4-ethenylcyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 15732241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).