[butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate

C21H28ClO6PS — CID 86752195

IUPAC[butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate
SMILESCCCCOP(=O)(CCCOCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClO6PS/c1-2-3-15-27-29(23,16-7-14-26-17-19-8-5-4-6-9-19)18-28-30(24,25)21-12-10-20(22)11-13-21/h4-6,8-13H,2-3,7,14-18H2,1H3
InChIKeyZECQPIHWDUFAFF-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.70
Rot. Bonds14

About [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate

[butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate (PubChem CID 86752195) has the molecular formula C21H28ClO6PS and a molecular weight of 474.94 g/mol. Its IUPAC name is [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate
PubChem CID86752195
Molecular FormulaC21H28ClO6PS
Molecular Weight474.94 g/mol
Exact Mass474.10
IUPAC Name[butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate
SMILESCCCCOP(=O)(CCCOCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClO6PS/c1-2-3-15-27-29(23,16-7-14-26-17-19-8-5-4-6-9-19)18-28-30(24,25)21-12-10-20(22)11-13-21/h4-6,8-13H,2-3,7,14-18H2,1H3
InChIKeyZECQPIHWDUFAFF-UHFFFAOYSA-N
XLogP5.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-Diethoxyphosphoryl-2-phenylmethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 15332144
[2-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-hydroxy-oxophosphanium
CID 19690851
(4-Chlorophenyl)sulfonyloxymethyl-(3-phenylmethoxypropyl)phosphinic acid
CID 19690882
[1-(4-Chlorophenyl)sulfonyloxy-4-phenylbutan-2-yl]-hydroxy-oxophosphanium
CID 53726247
[4-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-hydroxy-oxophosphanium
CID 57168386
[4-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-ethoxy-oxophosphanium
CID 57311509
Benzyl(4-chlorobenzenesulfonyloxymethyl)phosphinic acid, n-butyl ester
CID 86752202
[2-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-ethoxy-oxophosphanium
CID 88355463
(4-Chlorophenyl)sulfonyloxymethoxy-oxo-(3-phenylmethoxypropyl)phosphanium
CID 88360834
(2-Methyl-4-phenylmethoxybutyl) 4-chlorobenzenesulfonate
CID 138560283
Bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate
CID 140978786
Bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate
CID 140978795

Frequently Asked Questions

What is the IUPAC name of [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The IUPAC name of [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate (CID 86752195) is [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate.
What is the SMILES notation for [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The canonical SMILES for [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate is CCCCOP(=O)(CCCOCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The InChIKey is ZECQPIHWDUFAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClO6PS/c1-2-3-15-27-29(23,16-7-14-26-17-19-8-5-4-6-9-19)18-28-30(24,25)21-12-10-20(22)11-13-21/h4-6,8-13H,2-3,7,14-18H2,1H3.
What are the key properties of [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
[butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate has a molecular weight of 474.94 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(3-phenylmethoxypropyl)phosphoryl]methyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 86752195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).