2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate

C22H32O10S2 — CID 159030358

IUPAC2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.OCCOCCO
InChIInChI=1S/C18H22O7S2.C4H10O3/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;5-1-3-7-4-2-6/h3-10H,11-14H2,1-2H3;5-6H,1-4H2
InChIKeyJUUQYBNCUDVIBB-UHFFFAOYSA-N
MW520.62 g/mol
LogP1.42
Rot. Bonds14

About 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate

2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 159030358) has the molecular formula C22H32O10S2 and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID159030358
Molecular FormulaC22H32O10S2
Molecular Weight520.62 g/mol
Exact Mass520.14
IUPAC Name2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.OCCOCCO
InChIInChI=1S/C18H22O7S2.C4H10O3/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;5-1-3-7-4-2-6/h3-10H,11-14H2,1-2H3;5-6H,1-4H2
InChIKeyJUUQYBNCUDVIBB-UHFFFAOYSA-N
XLogP1.42
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 51.42
H-Bond Donors ≤ 52
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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Related Compounds

2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
bis(2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[2-[2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 165094652
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate (CID 159030358) is 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is JUUQYBNCUDVIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7S2.C4H10O3/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;5-1-3-7-4-2-6/h3-10H,11-14H2,1-2H3;5-6H,1-4H2.
What are the key properties of 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate?
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 520.62 g/mol, XLogP of 1.42, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159030358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).