1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene

C34H22O4S2 — CID 45268949

IUPAC1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene
SMILESO=S(=O)(C=C=Cc1ccccc1C#CC#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H22O4S2/c35-39(36,33-23-3-1-4-24-33)27-13-21-31-19-11-9-17-29(31)15-7-8-16-30-18-10-12-20-32(30)22-14-28-40(37,38)34-25-5-2-6-26-34/h1-6,9-12,17-21,23-27H,28H2
InChIKeyKEJQFFPSSHFVOH-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.51
Rot. Bonds5

About 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene

1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene (PubChem CID 45268949) has the molecular formula C34H22O4S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene
PubChem CID45268949
Molecular FormulaC34H22O4S2
Molecular Weight558.68 g/mol
Exact Mass558.10
IUPAC Name1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene
SMILESO=S(=O)(C=C=Cc1ccccc1C#CC#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H22O4S2/c35-39(36,33-23-3-1-4-24-33)27-13-21-31-19-11-9-17-29(31)15-7-8-16-30-18-10-12-20-32(30)22-14-28-40(37,38)34-25-5-2-6-26-34/h1-6,9-12,17-21,23-27H,28H2
InChIKeyKEJQFFPSSHFVOH-UHFFFAOYSA-N
XLogP5.51
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
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-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene?
The IUPAC name of 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene (CID 45268949) is 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene?
The canonical SMILES for 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene is O=S(=O)(C=C=Cc1ccccc1C#CC#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene?
The InChIKey is KEJQFFPSSHFVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O4S2/c35-39(36,33-23-3-1-4-24-33)27-13-21-31-19-11-9-17-29(31)15-7-8-16-30-18-10-12-20-32(30)22-14-28-40(37,38)34-25-5-2-6-26-34/h1-6,9-12,17-21,23-27H,28H2.
What are the key properties of 1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene?
1-[3-(benzenesulfonyl)propa-1,2-dienyl]-2-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene has a molecular weight of 558.68 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-[4-[2-[3-(benzenesulfonyl)prop-1-ynyl]phenyl]buta-1,3-diynyl]benzene is sourced from PubChem (CID 45268949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).