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

C20H26O6S — CID 12853231

IUPAC2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCc2ccccc2)cc1
InChIInChI=1S/C20H26O6S/c1-18-7-9-20(10-8-18)27(21,22)26-16-15-24-12-11-23-13-14-25-17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
InChIKeySULYUXLJHONROP-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.95
Rot. Bonds13

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

2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 12853231) has the molecular formula C20H26O6S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID12853231
Molecular FormulaC20H26O6S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCc2ccccc2)cc1
InChIInChI=1S/C20H26O6S/c1-18-7-9-20(10-8-18)27(21,22)26-16-15-24-12-11-23-13-14-25-17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
InChIKeySULYUXLJHONROP-UHFFFAOYSA-N
XLogP2.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 12853231) is 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCc2ccccc2)cc1.
What is the InChIKey of 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is SULYUXLJHONROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S/c1-18-7-9-20(10-8-18)27(21,22)26-16-15-24-12-11-23-13-14-25-17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3.
What are the key properties of 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 394.49 g/mol, XLogP of 2.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12853231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).