2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C19H23BrO5S — CID 118226132

IUPAC2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H23BrO5S/c1-16-2-8-19(9-3-16)26(21,22)25-15-14-24-13-12-23-11-10-17-4-6-18(20)7-5-17/h2-9H,10-15H2,1H3
InChIKeyPXKJUYHCUYTFPI-UHFFFAOYSA-N
MW443.36 g/mol
LogP3.74
Rot. Bonds11

About 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 118226132) has the molecular formula C19H23BrO5S and a molecular weight of 443.36 g/mol. Its IUPAC name is 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID118226132
Molecular FormulaC19H23BrO5S
Molecular Weight443.36 g/mol
Exact Mass442.04
IUPAC Name2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H23BrO5S/c1-16-2-8-19(9-3-16)26(21,22)25-15-14-24-13-12-23-11-10-17-4-6-18(20)7-5-17/h2-9H,10-15H2,1H3
InChIKeyPXKJUYHCUYTFPI-UHFFFAOYSA-N
XLogP3.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
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
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
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
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 118226132) is 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is PXKJUYHCUYTFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO5S/c1-16-2-8-19(9-3-16)26(21,22)25-15-14-24-13-12-23-11-10-17-4-6-18(20)7-5-17/h2-9H,10-15H2,1H3.
What are the key properties of 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 443.36 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118226132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).