[(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate

C18H24O5S — CID 172546292

IUPAC[(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate
SMILESCCC1CCC(/C=C/CCOS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C18H24O5S/c1-3-15-9-10-16(23-18(15)19)6-4-5-13-22-24(20,21)17-11-7-14(2)8-12-17/h4,6-8,11-12,15-16H,3,5,9-10,13H2,1-2H3/b6-4+
InChIKeyVLQWWJFXDDCWIZ-GQCTYLIASA-N
MW352.45 g/mol
LogP3.38
Rot. Bonds7

About [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate

[(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate (PubChem CID 172546292) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate
PubChem CID172546292
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name[(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate
SMILESCCC1CCC(/C=C/CCOS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C18H24O5S/c1-3-15-9-10-16(23-18(15)19)6-4-5-13-22-24(20,21)17-11-7-14(2)8-12-17/h4,6-8,11-12,15-16H,3,5,9-10,13H2,1-2H3/b6-4+
InChIKeyVLQWWJFXDDCWIZ-GQCTYLIASA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester
CID 11056130
Ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 54577854
5-Tosyloxy-pentanecarboxylic acid benzyl ester
CID 88052114
Methyl 12-tosyl-oxyelaidate
CID 18177476
methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 24900134
ethyl (3S)-2,4-dimethyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]pent-4-enoate
CID 102361774
ethyl (3S)-4-methyl-3-[2-(4-methylphenyl)sulfonyloxyethyl]-2-prop-2-enylpent-4-enoate
CID 102361776
Isopropyl-4r-methyl-6-tosyloxyhexanoate
CID 129819624

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate (CID 172546292) is [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate is CCC1CCC(/C=C/CCOS(=O)(=O)c2ccc(C)cc2)OC1=O.
What is the InChIKey of [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is VLQWWJFXDDCWIZ-GQCTYLIASA-N. The full InChI is InChI=1S/C18H24O5S/c1-3-15-9-10-16(23-18(15)19)6-4-5-13-22-24(20,21)17-11-7-14(2)8-12-17/h4,6-8,11-12,15-16H,3,5,9-10,13H2,1-2H3/b6-4+.
What are the key properties of [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate?
[(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 352.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 172546292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).