[4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate

C32H26O10S2 — CID 10930244

IUPAC[4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate
SMILESCC(=O)OC(C#CC(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H26O10S2/c1-23(33)39-31(25-13-17-27(18-14-25)41-43(35,36)29-9-5-3-6-10-29)21-22-32(40-24(2)34)26-15-19-28(20-16-26)42-44(37,38)30-11-7-4-8-12-30/h3-20,31-32H,1-2H3
InChIKeyILJWMEOHEGDEJW-UHFFFAOYSA-N
MW634.68 g/mol
LogP5.13
Rot. Bonds10

About [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate

[4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate (PubChem CID 10930244) has the molecular formula C32H26O10S2 and a molecular weight of 634.68 g/mol. Its IUPAC name is [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate
PubChem CID10930244
Molecular FormulaC32H26O10S2
Molecular Weight634.68 g/mol
Exact Mass634.10
IUPAC Name[4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate
SMILESCC(=O)OC(C#CC(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H26O10S2/c1-23(33)39-31(25-13-17-27(18-14-25)41-43(35,36)29-9-5-3-6-10-29)21-22-32(40-24(2)34)26-15-19-28(20-16-26)42-44(37,38)30-11-7-4-8-12-30/h3-20,31-32H,1-2H3
InChIKeyILJWMEOHEGDEJW-UHFFFAOYSA-N
XLogP5.13
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate?
The IUPAC name of [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate (CID 10930244) is [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate.
What is the SMILES notation for [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate?
The canonical SMILES for [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate is CC(=O)OC(C#CC(OC(C)=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate?
The InChIKey is ILJWMEOHEGDEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O10S2/c1-23(33)39-31(25-13-17-27(18-14-25)41-43(35,36)29-9-5-3-6-10-29)21-22-32(40-24(2)34)26-15-19-28(20-16-26)42-44(37,38)30-11-7-4-8-12-30/h3-20,31-32H,1-2H3.
What are the key properties of [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate?
[4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate has a molecular weight of 634.68 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-1,4-bis[4-(benzenesulfonyloxy)phenyl]but-2-ynyl] acetate is sourced from PubChem (CID 10930244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).