1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene

C32H22O4S2 — CID 45272339

IUPAC1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene
SMILESO=S(=O)(C=C=Cc1ccccc1C#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H22O4S2/c33-37(34,31-19-3-1-4-20-31)25-11-17-27-13-7-9-15-29(27)23-24-30-16-10-8-14-28(30)18-12-26-38(35,36)32-21-5-2-6-22-32/h1-10,13-17,19-22,25H,26H2
InChIKeyFYCPUPUMAUJEFH-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.51
Rot. Bonds5

About 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene

1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene (PubChem CID 45272339) has the molecular formula C32H22O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene
PubChem CID45272339
Molecular FormulaC32H22O4S2
Molecular Weight534.66 g/mol
Exact Mass534.10
IUPAC Name1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene
SMILESO=S(=O)(C=C=Cc1ccccc1C#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H22O4S2/c33-37(34,31-19-3-1-4-20-31)25-11-17-27-13-7-9-15-29(27)23-24-30-16-10-8-14-28(30)18-12-26-38(35,36)32-21-5-2-6-22-32/h1-10,13-17,19-22,25H,26H2
InChIKeyFYCPUPUMAUJEFH-UHFFFAOYSA-N
XLogP5.51
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene (CID 45272339) is 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene is O=S(=O)(C=C=Cc1ccccc1C#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene?
The InChIKey is FYCPUPUMAUJEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O4S2/c33-37(34,31-19-3-1-4-20-31)25-11-17-27-13-7-9-15-29(27)23-24-30-16-10-8-14-28(30)18-12-26-38(35,36)32-21-5-2-6-22-32/h1-10,13-17,19-22,25H,26H2.
What are the key properties of 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene?
1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene has a molecular weight of 534.66 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[2-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 45272339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).