3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid

C24H56O36S8Si8 — CID 102140801

IUPAC3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[Si]12O[Si]3(CCCS(=O)(=O)O)O[Si]4(CCCS(=O)(=O)O)O[Si](CCCS(=O)(=O)O)(O1)O[Si]1(CCCS(=O)(=O)O)O[Si](CCCS(=O)(=O)O)(O2)O[Si](CCCS(=O)(=O)O)(O3)O[Si](CCCS(=O)(=O)O)(O4)O1
InChIInChI=1S/C24H56O36S8Si8/c25-61(26,27)9-1-17-69-49-70(18-2-10-62(28,29)30)52-73(21-5-13-65(37,38)39)54-71(50-69,19-3-11-63(31,32)33)56-75(23-7-15-67(43,44)45)57-72(51-69,20-4-12-64(34,35)36)55-74(53-70,22-6-14-66(40,41)42)59-76(58-73,60-75)24-8-16-68(46,47)48/h1-24H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyYYXJLSRUAVWSDK-UHFFFAOYSA-N
MW1401.90 g/mol
LogP-2.01
Rot. Bonds32

About 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid

3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid (PubChem CID 102140801) has the molecular formula C24H56O36S8Si8 and a molecular weight of 1401.90 g/mol. Its IUPAC name is 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid
PubChem CID102140801
Molecular FormulaC24H56O36S8Si8
Molecular Weight1401.90 g/mol
Exact Mass1399.85
IUPAC Name3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[Si]12O[Si]3(CCCS(=O)(=O)O)O[Si]4(CCCS(=O)(=O)O)O[Si](CCCS(=O)(=O)O)(O1)O[Si]1(CCCS(=O)(=O)O)O[Si](CCCS(=O)(=O)O)(O2)O[Si](CCCS(=O)(=O)O)(O3)O[Si](CCCS(=O)(=O)O)(O4)O1
InChIInChI=1S/C24H56O36S8Si8/c25-61(26,27)9-1-17-69-49-70(18-2-10-62(28,29)30)52-73(21-5-13-65(37,38)39)54-71(50-69,19-3-11-63(31,32)33)56-75(23-7-15-67(43,44)45)57-72(51-69,20-4-12-64(34,35)36)55-74(53-70,22-6-14-66(40,41)42)59-76(58-73,60-75)24-8-16-68(46,47)48/h1-24H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyYYXJLSRUAVWSDK-UHFFFAOYSA-N
XLogP-2.01
TPSA545.72 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.90
LogP ≤ 5-2.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid?
The IUPAC name of 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid (CID 102140801) is 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid?
The canonical SMILES for 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid is O=S(=O)(O)CCC[Si]12O[Si]3(CCCS(=O)(=O)O)O[Si]4(CCCS(=O)(=O)O)O[Si](CCCS(=O)(=O)O)(O1)O[Si]1(CCCS(=O)(=O)O)O[Si](CCCS(=O)(=O)O)(O2)O[Si](CCCS(=O)(=O)O)(O3)O[Si](CCCS(=O)(=O)O)(O4)O1.
What is the InChIKey of 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid?
The InChIKey is YYXJLSRUAVWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H56O36S8Si8/c25-61(26,27)9-1-17-69-49-70(18-2-10-62(28,29)30)52-73(21-5-13-65(37,38)39)54-71(50-69,19-3-11-63(31,32)33)56-75(23-7-15-67(43,44)45)57-72(51-69,20-4-12-64(34,35)36)55-74(53-70,22-6-14-66(40,41)42)59-76(58-73,60-75)24-8-16-68(46,47)48/h1-24H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48).
What are the key properties of 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid?
3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid has a molecular weight of 1401.90 g/mol, XLogP of -2.01, 32 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5,7,9,11,13,15-heptakis(3-sulfopropyl)-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]propane-1-sulfonic acid is sourced from PubChem (CID 102140801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).