2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C30H52O9S — CID 134817620

IUPAC2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCCCCC[C@H](COC1CCCCO1)OCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H52O9S/c1-3-4-5-6-7-8-11-28(26-38-30-12-9-10-17-37-30)36-24-22-34-20-18-33-19-21-35-23-25-39-40(31,32)29-15-13-27(2)14-16-29/h13-16,28,30H,3-12,17-26H2,1-2H3/t28-,30?/m1/s1
InChIKeyDBQCWKKQBCGGFQ-KFMIKNBQSA-N
MW588.80 g/mol
LogP5.43
Rot. Bonds25

About 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 134817620) has the molecular formula C30H52O9S and a molecular weight of 588.80 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID134817620
Molecular FormulaC30H52O9S
Molecular Weight588.80 g/mol
Exact Mass588.33
IUPAC Name2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCCCCC[C@H](COC1CCCCO1)OCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H52O9S/c1-3-4-5-6-7-8-11-28(26-38-30-12-9-10-17-37-30)36-24-22-34-20-18-33-19-21-35-23-25-39-40(31,32)29-15-13-27(2)14-16-29/h13-16,28,30H,3-12,17-26H2,1-2H3/t28-,30?/m1/s1
InChIKeyDBQCWKKQBCGGFQ-KFMIKNBQSA-N
XLogP5.43
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[2,2,6,6-Tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methyl 4-methylbenzenesulfonate
CID 270884
1,3-Dioxan-5-yl 4-methylbenzenesulfonate
CID 299824
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 134817620) is 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is CCCCCCCC[C@H](COC1CCCCO1)OCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is DBQCWKKQBCGGFQ-KFMIKNBQSA-N. The full InChI is InChI=1S/C30H52O9S/c1-3-4-5-6-7-8-11-28(26-38-30-12-9-10-17-37-30)36-24-22-34-20-18-33-19-21-35-23-25-39-40(31,32)29-15-13-27(2)14-16-29/h13-16,28,30H,3-12,17-26H2,1-2H3/t28-,30?/m1/s1.
What are the key properties of 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 588.80 g/mol, XLogP of 5.43, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2R)-1-(oxan-2-yloxy)decan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134817620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).