[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate

C36H59NO8S2 — CID 88528133

IUPAC[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCC1OCC(COC(=O)OCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C36H59NO8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-34-42-29-32(44-34)30-43-36(38)41-27-19-16-15-18-25-37-26-28-46-35(37)45-47(39,40)33-23-21-31(2)22-24-33/h21-24,26,28,32,34-35H,3-20,25,27,29-30H2,1-2H3
InChIKeyGFFNQXSYQZOFJL-UHFFFAOYSA-N
MW698.00 g/mol
LogP9.44
Rot. Bonds26

About [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate

[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate (PubChem CID 88528133) has the molecular formula C36H59NO8S2 and a molecular weight of 698.00 g/mol. Its IUPAC name is [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
PubChem CID88528133
Molecular FormulaC36H59NO8S2
Molecular Weight698.00 g/mol
Exact Mass697.37
IUPAC Name[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCC1OCC(COC(=O)OCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C36H59NO8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-34-42-29-32(44-34)30-43-36(38)41-27-19-16-15-18-25-37-26-28-46-35(37)45-47(39,40)33-23-21-31(2)22-24-33/h21-24,26,28,32,34-35H,3-20,25,27,29-30H2,1-2H3
InChIKeyGFFNQXSYQZOFJL-UHFFFAOYSA-N
XLogP9.44
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.00
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate (CID 88528133) is [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCC1OCC(COC(=O)OCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The InChIKey is GFFNQXSYQZOFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-34-42-29-32(44-34)30-43-36(38)41-27-19-16-15-18-25-37-26-28-46-35(37)45-47(39,40)33-23-21-31(2)22-24-33/h21-24,26,28,32,34-35H,3-20,25,27,29-30H2,1-2H3.
What are the key properties of [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate has a molecular weight of 698.00 g/mol, XLogP of 9.44, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88528133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).