[(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate

C17H20O7S — CID 10992229

IUPAC[(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C\C[C@@H]1CC(S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C17H20O7S/c1-2-22-17(19)23-11-7-6-8-13-12-15(16(18)24-13)25(20,21)14-9-4-3-5-10-14/h3-7,9-10,13,15H,2,8,11-12H2,1H3/b7-6-/t13-,15?/m1/s1
InChIKeyAQNZBVLKWSUGEU-ZDTQEZSFSA-N
MW368.41 g/mol
LogP2.26
Rot. Bonds7

About [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate

[(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate (PubChem CID 10992229) has the molecular formula C17H20O7S and a molecular weight of 368.41 g/mol. Its IUPAC name is [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate.

Molecular Properties

Compound Name[(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate
PubChem CID10992229
Molecular FormulaC17H20O7S
Molecular Weight368.41 g/mol
Exact Mass368.09
IUPAC Name[(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C\C[C@@H]1CC(S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C17H20O7S/c1-2-22-17(19)23-11-7-6-8-13-12-15(16(18)24-13)25(20,21)14-9-4-3-5-10-14/h3-7,9-10,13,15H,2,8,11-12H2,1H3/b7-6-/t13-,15?/m1/s1
InChIKeyAQNZBVLKWSUGEU-ZDTQEZSFSA-N
XLogP2.26
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate
CID 11417993
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
CID 10355562
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
[(E,2S,5R)-5-(benzenesulfonyl)hex-3-en-2-yl] acetate
CID 13382268
5-(benzenesulfonyl)-6-[(E)-prop-1-enyl]oxan-2-one
CID 14291363
(2S)-2-[4-(benzenesulfonyl)-3-oxobutyl]-2H-furan-5-one
CID 24854479
[(Z)-1-(benzenesulfonyl)hept-1-en-3-yl] acetate
CID 42597138
[2-[2-(Benzenesulfonyl)ethyl]cyclohex-2-en-1-yl] butanoate
CID 101805319
Methyl 7-((ethoxycarbonyl)oxy)-6-methyl-2-(phenylsulfonyl)hept-5-enoate
CID 129824812
9-(Benzenesulfonyl)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 134830590

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate?
The IUPAC name of [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate (CID 10992229) is [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate.
What is the SMILES notation for [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate?
The canonical SMILES for [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate is CCOC(=O)OC/C=C\C[C@@H]1CC(S(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate?
The InChIKey is AQNZBVLKWSUGEU-ZDTQEZSFSA-N. The full InChI is InChI=1S/C17H20O7S/c1-2-22-17(19)23-11-7-6-8-13-12-15(16(18)24-13)25(20,21)14-9-4-3-5-10-14/h3-7,9-10,13,15H,2,8,11-12H2,1H3/b7-6-/t13-,15?/m1/s1.
What are the key properties of [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate?
[(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate has a molecular weight of 368.41 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(2R)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]but-2-enyl] ethyl carbonate is sourced from PubChem (CID 10992229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).