2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate

C33H36O12S3 — CID 10723571

IUPAC2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cc(OCCOS(=O)(=O)c3ccc(C)cc3)cc(OCCOS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C33H36O12S3/c1-25-4-10-31(11-5-25)46(34,35)43-19-16-40-28-22-29(41-17-20-44-47(36,37)32-12-6-26(2)7-13-32)24-30(23-28)42-18-21-45-48(38,39)33-14-8-27(3)9-15-33/h4-15,22-24H,16-21H2,1-3H3
InChIKeyGBMFZNKBRAPOTF-UHFFFAOYSA-N
MW720.84 g/mol
LogP4.96
Rot. Bonds18

About 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate

2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 10723571) has the molecular formula C33H36O12S3 and a molecular weight of 720.84 g/mol. Its IUPAC name is 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID10723571
Molecular FormulaC33H36O12S3
Molecular Weight720.84 g/mol
Exact Mass720.14
IUPAC Name2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cc(OCCOS(=O)(=O)c3ccc(C)cc3)cc(OCCOS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C33H36O12S3/c1-25-4-10-31(11-5-25)46(34,35)43-19-16-40-28-22-29(41-17-20-44-47(36,37)32-12-6-26(2)7-13-32)24-30(23-28)42-18-21-45-48(38,39)33-14-8-27(3)9-15-33/h4-15,22-24H,16-21H2,1-3H3
InChIKeyGBMFZNKBRAPOTF-UHFFFAOYSA-N
XLogP4.96
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
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
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
CID 11823601
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
CID 170705288
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
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
2-(2-formyl-5-methoxyphenoxy)ethyl 4-methylbenzenesulfonate
CID 101412692

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate (CID 10723571) is 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2cc(OCCOS(=O)(=O)c3ccc(C)cc3)cc(OCCOS(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is GBMFZNKBRAPOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O12S3/c1-25-4-10-31(11-5-25)46(34,35)43-19-16-40-28-22-29(41-17-20-44-47(36,37)32-12-6-26(2)7-13-32)24-30(23-28)42-18-21-45-48(38,39)33-14-8-27(3)9-15-33/h4-15,22-24H,16-21H2,1-3H3.
What are the key properties of 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 720.84 g/mol, XLogP of 4.96, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10723571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).