5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate

C16H16O7S — CID 14084205

IUPAC5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate
SMILESC=CCOC(=O)/C=C(\C(=O)C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O7S/c1-3-10-23-14(17)11-13(15(18)16(19)22-4-2)24(20,21)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3/b13-11+
InChIKeyPOQNATNMXXYXOG-ACCUITESSA-N
MW352.36 g/mol
LogP1.21
Rot. Bonds8

About 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate

5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate (PubChem CID 14084205) has the molecular formula C16H16O7S and a molecular weight of 352.36 g/mol. Its IUPAC name is 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate
PubChem CID14084205
Molecular FormulaC16H16O7S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate
SMILESC=CCOC(=O)/C=C(\C(=O)C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O7S/c1-3-10-23-14(17)11-13(15(18)16(19)22-4-2)24(20,21)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3/b13-11+
InChIKeyPOQNATNMXXYXOG-ACCUITESSA-N
XLogP1.21
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate (CID 14084205) is 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate is C=CCOC(=O)/C=C(\C(=O)C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate?
The InChIKey is POQNATNMXXYXOG-ACCUITESSA-N. The full InChI is InChI=1S/C16H16O7S/c1-3-10-23-14(17)11-13(15(18)16(19)22-4-2)24(20,21)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3/b13-11+.
What are the key properties of 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate?
5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate has a molecular weight of 352.36 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-prop-2-enyl (E)-3-(benzenesulfonyl)-4-oxopent-2-enedioate is sourced from PubChem (CID 14084205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).