ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate

C21H30O6S2 — CID 15197466

IUPACethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate
SMILESCCCCCC1OC(=O)C(C(=O)OCC)C1C(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H30O6S2/c1-5-7-8-9-16-17(18(20(23)27-16)19(22)26-6-2)21(28-4)29(24,25)15-12-10-14(3)11-13-15/h10-13,16-18,21H,5-9H2,1-4H3
InChIKeyXVZHJPBUJKWSLD-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.76
Rot. Bonds10

About ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate

ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate (PubChem CID 15197466) has the molecular formula C21H30O6S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate
PubChem CID15197466
Molecular FormulaC21H30O6S2
Molecular Weight442.60 g/mol
Exact Mass442.15
IUPAC Nameethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate
SMILESCCCCCC1OC(=O)C(C(=O)OCC)C1C(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H30O6S2/c1-5-7-8-9-16-17(18(20(23)27-16)19(22)26-6-2)21(28-4)29(24,25)15-12-10-14(3)11-13-15/h10-13,16-18,21H,5-9H2,1-4H3
InChIKeyXVZHJPBUJKWSLD-UHFFFAOYSA-N
XLogP3.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate 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

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
trans-Dihydrorofecoxib
CID 44323766
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Dihydro-Rofecoxib
CID 74994976
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate?
The IUPAC name of ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate (CID 15197466) is ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate is CCCCCC1OC(=O)C(C(=O)OCC)C1C(SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate?
The InChIKey is XVZHJPBUJKWSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S2/c1-5-7-8-9-16-17(18(20(23)27-16)19(22)26-6-2)21(28-4)29(24,25)15-12-10-14(3)11-13-15/h10-13,16-18,21H,5-9H2,1-4H3.
What are the key properties of ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate?
ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-pentyloxolane-3-carboxylate is sourced from PubChem (CID 15197466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).