4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate

C36H59NO7S2 — CID 88528215

About 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate

4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate (PubChem CID 88528215) has the molecular formula C36H59NO7S2 and a molecular weight of 682.00 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate
• PubChem CID: 88528215
• Molecular Formula: C36H59NO7S2
• Molecular Weight: 682.00 g/mol
• Exact Mass: 681.37
• IUPAC Name: 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate
• SMILES: CCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C29H52NO4S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29-33-25-27(34-29)24-32-28(31)19-16-14-15-18-21-30-22-23-35-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h22-23,26-27,29H,2-21,24-25H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t27-,29-;/m0./s1
• InChIKey: GMIBMTKERXQZPO-YDFTWFOHSA-M
• XLogP: 8.65
• TPSA: 105.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.00
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate?

The IUPAC name of 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate (CID 88528215) is 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate.

What is the SMILES notation for 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate?

The canonical SMILES for 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate is CCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate?

The InChIKey is GMIBMTKERXQZPO-YDFTWFOHSA-M. The full InChI is InChI=1S/C29H52NO4S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29-33-25-27(34-29)24-32-28(31)19-16-14-15-18-21-30-22-23-35-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h22-23,26-27,29H,2-21,24-25H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t27-,29-;/m0./s1.

What are the key properties of 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate?

4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate has a molecular weight of 682.00 g/mol, XLogP of 8.65, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate is sourced from PubChem (CID 88528215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).