4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride

C50H43ClO14SSi8 — CID 58999294

IUPAC4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CC[Si]23O[Si]4(c5ccccc5)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O2)O[Si]2(c6ccccc6)O[Si](c6ccccc6)(O3)O[Si](c3ccccc3)(O4)O[Si](c3ccccc3)(O5)O2)cc1
InChIInChI=1S/C50H43ClO14SSi8/c51-66(52,53)43-38-36-42(37-39-43)40-41-67-54-68(44-22-8-1-9-23-44)57-71(47-28-14-4-15-29-47)59-69(55-67,45-24-10-2-11-25-45)61-73(49-32-18-6-19-33-49)62-70(56-67,46-26-12-3-13-27-46)60-72(58-68,48-30-16-5-17-31-48)64-74(63-71,65-73)50-34-20-7-21-35-50/h1-39H,40-41H2
InChIKeyRVMRCJRLCFSSMK-UHFFFAOYSA-N
MW1160.09 g/mol
LogP4.29
Rot. Bonds11

About 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride

4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride (PubChem CID 58999294) has the molecular formula C50H43ClO14SSi8 and a molecular weight of 1160.09 g/mol. Its IUPAC name is 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride
PubChem CID58999294
Molecular FormulaC50H43ClO14SSi8
Molecular Weight1160.09 g/mol
Exact Mass1158.02
IUPAC Name4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(CC[Si]23O[Si]4(c5ccccc5)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O2)O[Si]2(c6ccccc6)O[Si](c6ccccc6)(O3)O[Si](c3ccccc3)(O4)O[Si](c3ccccc3)(O5)O2)cc1
InChIInChI=1S/C50H43ClO14SSi8/c51-66(52,53)43-38-36-42(37-39-43)40-41-67-54-68(44-22-8-1-9-23-44)57-71(47-28-14-4-15-29-47)59-69(55-67,45-24-10-2-11-25-45)61-73(49-32-18-6-19-33-49)62-70(56-67,46-26-12-3-13-27-46)60-72(58-68,48-30-16-5-17-31-48)64-74(63-71,65-73)50-34-20-7-21-35-50/h1-39H,40-41H2
InChIKeyRVMRCJRLCFSSMK-UHFFFAOYSA-N
XLogP4.29
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.09
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride (CID 58999294) is 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(CC[Si]23O[Si]4(c5ccccc5)O[Si]5(c6ccccc6)O[Si](c6ccccc6)(O2)O[Si]2(c6ccccc6)O[Si](c6ccccc6)(O3)O[Si](c3ccccc3)(O4)O[Si](c3ccccc3)(O5)O2)cc1.
What is the InChIKey of 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride?
The InChIKey is RVMRCJRLCFSSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43ClO14SSi8/c51-66(52,53)43-38-36-42(37-39-43)40-41-67-54-68(44-22-8-1-9-23-44)57-71(47-28-14-4-15-29-47)59-69(55-67,45-24-10-2-11-25-45)61-73(49-32-18-6-19-33-49)62-70(56-67,46-26-12-3-13-27-46)60-72(58-68,48-30-16-5-17-31-48)64-74(63-71,65-73)50-34-20-7-21-35-50/h1-39H,40-41H2.
What are the key properties of 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride?
4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride has a molecular weight of 1160.09 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5,7,9,11,13,15-heptakis-phenyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 58999294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).