2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate

C20H18O8S2 — CID 67873091

IUPAC2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate
SMILESO=C(/C=C/S(=O)(=O)c1ccccc1)OCCOC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18O8S2/c21-19(11-15-29(23,24)17-7-3-1-4-8-17)27-13-14-28-20(22)12-16-30(25,26)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2/b15-11+,16-12+
InChIKeyBKXGKXPHTZIOAZ-JOBJLJCHSA-N
MW450.49 g/mol
LogP2.05
Rot. Bonds9

About 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate

2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate (PubChem CID 67873091) has the molecular formula C20H18O8S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate.

Molecular Properties

Compound Name2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate
PubChem CID67873091
Molecular FormulaC20H18O8S2
Molecular Weight450.49 g/mol
Exact Mass450.04
IUPAC Name2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate
SMILESO=C(/C=C/S(=O)(=O)c1ccccc1)OCCOC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18O8S2/c21-19(11-15-29(23,24)17-7-3-1-4-8-17)27-13-14-28-20(22)12-16-30(25,26)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2/b15-11+,16-12+
InChIKeyBKXGKXPHTZIOAZ-JOBJLJCHSA-N
XLogP2.05
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The IUPAC name of 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate (CID 67873091) is 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate.
What is the SMILES notation for 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The canonical SMILES for 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate is O=C(/C=C/S(=O)(=O)c1ccccc1)OCCOC(=O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate?
The InChIKey is BKXGKXPHTZIOAZ-JOBJLJCHSA-N. The full InChI is InChI=1S/C20H18O8S2/c21-19(11-15-29(23,24)17-7-3-1-4-8-17)27-13-14-28-20(22)12-16-30(25,26)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2/b15-11+,16-12+.
What are the key properties of 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate?
2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate has a molecular weight of 450.49 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(benzenesulfonyl)prop-2-enoyl]oxyethyl (E)-3-(benzenesulfonyl)prop-2-enoate is sourced from PubChem (CID 67873091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).