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

C17H29O8PS — CID 138597163

IUPAC2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(CCOCCOCCOS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C17H29O8PS/c1-4-23-26(18,24-5-2)15-14-22-11-10-21-12-13-25-27(19,20)17-8-6-16(3)7-9-17/h6-9H,4-5,10-15H2,1-3H3
InChIKeyXGMAQWINXNFRBI-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.00
Rot. Bonds15

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

2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 138597163) has the molecular formula C17H29O8PS and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID138597163
Molecular FormulaC17H29O8PS
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC Name2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(CCOCCOCCOS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C17H29O8PS/c1-4-23-26(18,24-5-2)15-14-22-11-10-21-12-13-25-27(19,20)17-8-6-16(3)7-9-17/h6-9H,4-5,10-15H2,1-3H3
InChIKeyXGMAQWINXNFRBI-UHFFFAOYSA-N
XLogP3.00
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158546099
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate
CID 162052889
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-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 138597163) is 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is CCOP(=O)(CCOCCOCCOS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is XGMAQWINXNFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O8PS/c1-4-23-26(18,24-5-2)15-14-22-11-10-21-12-13-25-27(19,20)17-8-6-16(3)7-9-17/h6-9H,4-5,10-15H2,1-3H3.
What are the key properties of 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 424.45 g/mol, XLogP of 3.00, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 138597163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).