[3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate

C38H65NO6S2 — CID 88515826

IUPAC[3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOCC1COC(COCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C38H65NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-27-42-31-35-30-36(44-32-35)33-43-28-20-17-15-18-25-39-26-29-46-38(39)45-47(40,41)37-23-21-34(2)22-24-37/h21-24,26,29,35-36,38H,3-20,25,27-28,30-33H2,1-2H3
InChIKeyNRNXRRXRZXOPPM-UHFFFAOYSA-N
MW696.07 g/mol
LogP9.98
Rot. Bonds29

About [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate

[3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate (PubChem CID 88515826) has the molecular formula C38H65NO6S2 and a molecular weight of 696.07 g/mol. Its IUPAC name is [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
PubChem CID88515826
Molecular FormulaC38H65NO6S2
Molecular Weight696.07 g/mol
Exact Mass695.43
IUPAC Name[3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOCC1COC(COCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C38H65NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-27-42-31-35-30-36(44-32-35)33-43-28-20-17-15-18-25-39-26-29-46-38(39)45-47(40,41)37-23-21-34(2)22-24-37/h21-24,26,29,35-36,38H,3-20,25,27-28,30-33H2,1-2H3
InChIKeyNRNXRRXRZXOPPM-UHFFFAOYSA-N
XLogP9.98
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.07
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate
CID 88515816
[3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88528190
[3-[6-[(2-nonadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88528239
[3-[6-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88528133
2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane
CID 57195550
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
[(2S,4S)-4-(dodecoxymethyl)oxolan-2-yl]methanol
CID 18644179
[4-(octadecoxymethyl)oxolan-2-yl]methanol
CID 14785833
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methanol
CID 67903515
[5-(octadecoxymethyl)oxolan-3-yl]methanol
CID 14785862
3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 14785909
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate (CID 88515826) is [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCOCC1COC(COCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The InChIKey is NRNXRRXRZXOPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-27-42-31-35-30-36(44-32-35)33-43-28-20-17-15-18-25-39-26-29-46-38(39)45-47(40,41)37-23-21-34(2)22-24-37/h21-24,26,29,35-36,38H,3-20,25,27-28,30-33H2,1-2H3.
What are the key properties of [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
[3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate has a molecular weight of 696.07 g/mol, XLogP of 9.98, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88515826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).