2,3,4,5-tetraphenylthiophene 1,1-dioxide

C28H20O2S — CID 601502

IUPAC2,3,4,5-tetraphenylthiophene 1,1-dioxide
SMILESO=S1(=O)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C28H20O2S/c29-31(30)27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(31)24-19-11-4-12-20-24/h1-20H
InChIKeyMCIARMBFBVAZDY-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.55
Rot. Bonds4

About 2,3,4,5-tetraphenylthiophene 1,1-dioxide

2,3,4,5-tetraphenylthiophene 1,1-dioxide (PubChem CID 601502) has the molecular formula C28H20O2S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2,3,4,5-tetraphenylthiophene 1,1-dioxide.

Molecular Properties

Compound Name2,3,4,5-tetraphenylthiophene 1,1-dioxide
PubChem CID601502
Molecular FormulaC28H20O2S
Molecular Weight420.53 g/mol
Exact Mass420.12
IUPAC Name2,3,4,5-tetraphenylthiophene 1,1-dioxide
SMILESO=S1(=O)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C28H20O2S/c29-31(30)27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(31)24-19-11-4-12-20-24/h1-20H
InChIKeyMCIARMBFBVAZDY-UHFFFAOYSA-N
XLogP6.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetraphenylthiophene 1,1-dioxide?
The IUPAC name of 2,3,4,5-tetraphenylthiophene 1,1-dioxide (CID 601502) is 2,3,4,5-tetraphenylthiophene 1,1-dioxide.
What is the SMILES notation for 2,3,4,5-tetraphenylthiophene 1,1-dioxide?
The canonical SMILES for 2,3,4,5-tetraphenylthiophene 1,1-dioxide is O=S1(=O)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 2,3,4,5-tetraphenylthiophene 1,1-dioxide?
The InChIKey is MCIARMBFBVAZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O2S/c29-31(30)27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(31)24-19-11-4-12-20-24/h1-20H.
What are the key properties of 2,3,4,5-tetraphenylthiophene 1,1-dioxide?
2,3,4,5-tetraphenylthiophene 1,1-dioxide has a molecular weight of 420.53 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetraphenylthiophene 1,1-dioxide is sourced from PubChem (CID 601502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).