2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate

C22H31O8PS — CID 15332144

IUPAC2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(OCC)C(COCc1ccccc1)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H31O8PS/c1-4-28-31(23,29-5-2)22(18-26-17-20-9-7-6-8-10-20)27-15-16-30-32(24,25)21-13-11-19(3)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3
InChIKeyGIUFXIGVHIQARZ-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.53
Rot. Bonds15

About 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate

2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 15332144) has the molecular formula C22H31O8PS and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID15332144
Molecular FormulaC22H31O8PS
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Name2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(OCC)C(COCc1ccccc1)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H31O8PS/c1-4-28-31(23,29-5-2)22(18-26-17-20-9-7-6-8-10-20)27-15-16-30-32(24,25)21-13-11-19(3)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3
InChIKeyGIUFXIGVHIQARZ-UHFFFAOYSA-N
XLogP4.53
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate (CID 15332144) is 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate is CCOP(=O)(OCC)C(COCc1ccccc1)OCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is GIUFXIGVHIQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O8PS/c1-4-28-31(23,29-5-2)22(18-26-17-20-9-7-6-8-10-20)27-15-16-30-32(24,25)21-13-11-19(3)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3.
What are the key properties of 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate?
2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 486.52 g/mol, XLogP of 4.53, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15332144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).