2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate

C18H22O5S — CID 14004864

IUPAC2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCc2ccccc2)cc1
InChIInChI=1S/C18H22O5S/c1-16-7-9-18(10-8-16)24(19,20)23-14-13-21-11-12-22-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyNFEMXFVBUWGQRW-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.93
Rot. Bonds10

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

2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 14004864) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID14004864
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCc2ccccc2)cc1
InChIInChI=1S/C18H22O5S/c1-16-7-9-18(10-8-16)24(19,20)23-14-13-21-11-12-22-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyNFEMXFVBUWGQRW-UHFFFAOYSA-N
XLogP2.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate (CID 14004864) is 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCc2ccccc2)cc1.
What is the InChIKey of 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is NFEMXFVBUWGQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-16-7-9-18(10-8-16)24(19,20)23-14-13-21-11-12-22-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3.
What are the key properties of 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate?
2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14004864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).