[3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate

C37H63NO6S2 — CID 88528190

IUPAC[3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCC1OCC(COCCCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C37H63NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-36-42-32-34(43-36)31-41-29-21-18-15-14-17-20-27-38-28-30-45-37(38)44-46(39,40)35-25-23-33(2)24-26-35/h23-26,28,30,34,36-37H,3-22,27,29,31-32H2,1-2H3
InChIKeyBUSUPNGSHVHLKQ-UHFFFAOYSA-N
MW682.05 g/mol
LogP10.08
Rot. Bonds28

About [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate

[3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate (PubChem CID 88528190) has the molecular formula C37H63NO6S2 and a molecular weight of 682.05 g/mol. Its IUPAC name is [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
PubChem CID88528190
Molecular FormulaC37H63NO6S2
Molecular Weight682.05 g/mol
Exact Mass681.41
IUPAC Name[3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCC1OCC(COCCCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C37H63NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-36-42-32-34(43-36)31-41-29-21-18-15-14-17-20-27-38-28-30-45-37(38)44-46(39,40)35-25-23-33(2)24-26-35/h23-26,28,30,34,36-37H,3-22,27,29,31-32H2,1-2H3
InChIKeyBUSUPNGSHVHLKQ-UHFFFAOYSA-N
XLogP10.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.05
LogP ≤ 510.08
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'}

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Launch Full Analysis

Related Compounds

[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
[3-[6-[[4-(hexadecoxymethyl)oxolan-2-yl]methoxy]hexyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate
CID 88515826
[4-(hexadecoxymethyl)oxolan-2-yl]methyl 6-[2-(4-methylphenyl)sulfonyloxy-2H-1,3-thiazol-3-yl]hexanoate
CID 88515816
3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 14785909
6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexan-1-ol
CID 23042923
3-[5-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]pentyl]-1,3-thiazol-3-ium
CID 19983307
3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 88528061
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate;4-methylbenzenesulfonate
CID 19983304
4-methylbenzenesulfonate;[(2S,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methyl 7-(1,3-thiazol-3-ium-3-yl)heptanoate
CID 88528215
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
1-[4-[[(2S,4S)-2-heptadecyl-1,3-dioxolan-4-yl]methoxy]butyl]pyridin-1-ium
CID 88529103

Frequently Asked Questions

What is the IUPAC name of [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate (CID 88528190) is [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCC1OCC(COCCCCCCCCN2C=CSC2OS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
The InChIKey is BUSUPNGSHVHLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63NO6S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-36-42-32-34(43-36)31-41-29-21-18-15-14-17-20-27-38-28-30-45-37(38)44-46(39,40)35-25-23-33(2)24-26-35/h23-26,28,30,34,36-37H,3-22,27,29,31-32H2,1-2H3.
What are the key properties of [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate?
[3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate has a molecular weight of 682.05 g/mol, XLogP of 10.08, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxy]octyl]-2H-1,3-thiazol-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88528190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).