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

C19H26O6S2 — CID 11144145

IUPACethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate
SMILESCCCC1OC(=O)C(C(=O)OCC)C1C(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26O6S2/c1-5-7-14-15(16(18(21)25-14)17(20)24-6-2)19(26-4)27(22,23)13-10-8-12(3)9-11-13/h8-11,14-16,19H,5-7H2,1-4H3
InChIKeyINAJLVRYTDVNFW-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.98
Rot. Bonds8

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

ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate (PubChem CID 11144145) has the molecular formula C19H26O6S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate
PubChem CID11144145
Molecular FormulaC19H26O6S2
Molecular Weight414.55 g/mol
Exact Mass414.12
IUPAC Nameethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate
SMILESCCCC1OC(=O)C(C(=O)OCC)C1C(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26O6S2/c1-5-7-14-15(16(18(21)25-14)17(20)24-6-2)19(26-4)27(22,23)13-10-8-12(3)9-11-13/h8-11,14-16,19H,5-7H2,1-4H3
InChIKeyINAJLVRYTDVNFW-UHFFFAOYSA-N
XLogP2.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate?
The IUPAC name of ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate (CID 11144145) is ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate is CCCC1OC(=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-propyloxolane-3-carboxylate?
The InChIKey is INAJLVRYTDVNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6S2/c1-5-7-14-15(16(18(21)25-14)17(20)24-6-2)19(26-4)27(22,23)13-10-8-12(3)9-11-13/h8-11,14-16,19H,5-7H2,1-4H3.
What are the key properties of ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate?
ethyl 4-[(4-methylphenyl)sulfonyl-methylsulfanylmethyl]-2-oxo-5-propyloxolane-3-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 2.98, 8 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-propyloxolane-3-carboxylate is sourced from PubChem (CID 11144145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).