2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate

C17H20O4S — CID 86626720

IUPAC2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCc2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-15-7-9-17(10-8-15)22(18,19)21-14-13-20-12-11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyPOMZSKWUKNCONL-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.96
Rot. Bonds8

About 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate

2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 86626720) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID86626720
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCc2ccccc2)cc1
InChIInChI=1S/C17H20O4S/c1-15-7-9-17(10-8-15)22(18,19)21-14-13-20-12-11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyPOMZSKWUKNCONL-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
CID 86609999
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-(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-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate (CID 86626720) is 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCc2ccccc2)cc1.
What is the InChIKey of 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is POMZSKWUKNCONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-15-7-9-17(10-8-15)22(18,19)21-14-13-20-12-11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3.
What are the key properties of 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate?
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86626720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).