[benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate

C18H22ClO5PS — CID 86752202

IUPAC[benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate
SMILESCCCCOP(=O)(COS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C18H22ClO5PS/c1-2-3-13-23-25(20,14-16-7-5-4-6-8-16)15-24-26(21,22)18-11-9-17(19)10-12-18/h4-12H,2-3,13-15H2,1H3
InChIKeyVXFGYNKZCYTVII-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.30
Rot. Bonds10

About [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate

[benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate (PubChem CID 86752202) has the molecular formula C18H22ClO5PS and a molecular weight of 416.86 g/mol. Its IUPAC name is [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate
PubChem CID86752202
Molecular FormulaC18H22ClO5PS
Molecular Weight416.86 g/mol
Exact Mass416.06
IUPAC Name[benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate
SMILESCCCCOP(=O)(COS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C18H22ClO5PS/c1-2-3-13-23-25(20,14-16-7-5-4-6-8-16)15-24-26(21,22)18-11-9-17(19)10-12-18/h4-12H,2-3,13-15H2,1H3
InChIKeyVXFGYNKZCYTVII-UHFFFAOYSA-N
XLogP5.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene
CID 15889538
(Diethoxyphosphoryl)methyl 4-chlorobenzenesulfonate
CID 9974693
[2-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-hydroxy-oxophosphanium
CID 19690851
Benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid
CID 19690864
2-Dimethoxyphosphorylethyl 4-chlorobenzenesulfonate
CID 21396804
[1-(4-Chlorophenyl)sulfonyloxy-4-phenylbutan-2-yl]-hydroxy-oxophosphanium
CID 53726247
(4-Chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid
CID 54151354
[Ethoxy(phenyl)phosphoryl]methyl 4-chlorobenzenesulfonate
CID 54245883
[Ethoxy(ethyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate
CID 54263270
[Ethoxy(methyl)phosphoryl]methyl 2-chloro-6-methylbenzenesulfonate
CID 54369588
[4-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-hydroxy-oxophosphanium
CID 57168386
(2-Phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate
CID 57186128

Frequently Asked Questions

What is the IUPAC name of [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate?
The IUPAC name of [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate (CID 86752202) is [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate.
What is the SMILES notation for [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate?
The canonical SMILES for [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate is CCCCOP(=O)(COS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate?
The InChIKey is VXFGYNKZCYTVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClO5PS/c1-2-3-13-23-25(20,14-16-7-5-4-6-8-16)15-24-26(21,22)18-11-9-17(19)10-12-18/h4-12H,2-3,13-15H2,1H3.
What are the key properties of [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate?
[benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate has a molecular weight of 416.86 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(butoxy)phosphoryl]methyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 86752202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).