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

C20H26ClO5PS — CID 140978801

IUPAC[butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate
SMILESCCCCOP(=O)(CCCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClO5PS/c1-2-3-15-25-27(22,16-7-10-18-8-5-4-6-9-18)17-26-28(23,24)20-13-11-19(21)12-14-20/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3
InChIKeyDPCKJOSYTOQLHE-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.73
Rot. Bonds12

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

[butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate (PubChem CID 140978801) has the molecular formula C20H26ClO5PS and a molecular weight of 444.92 g/mol. Its IUPAC name is [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate
PubChem CID140978801
Molecular FormulaC20H26ClO5PS
Molecular Weight444.92 g/mol
Exact Mass444.09
IUPAC Name[butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate
SMILESCCCCOP(=O)(CCCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClO5PS/c1-2-3-15-25-27(22,16-7-10-18-8-5-4-6-9-18)17-26-28(23,24)20-13-11-19(21)12-14-20/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3
InChIKeyDPCKJOSYTOQLHE-UHFFFAOYSA-N
XLogP5.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.73
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
Benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid
CID 19690864
[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
(2-Phenyl-4-phosphorosooxybutyl) 4-chlorobenzenesulfonate
CID 57186128
[1-[(4-Chlorophenyl)sulfonyloxymethyl]cyclohexyl]-hydroxy-oxophosphanium
CID 57273665
[4-[(4-Chlorophenyl)sulfonyloxymethyl]phenyl]-ethoxy-oxophosphanium
CID 57311509
3-Benzyloxypropyl-(4-chlorobenzenesulfonyloxymethyl)phosphinic acid, n-butyl ester
CID 86752195
Benzyl(4-chlorobenzenesulfonyloxymethyl)phosphinic acid, n-butyl ester
CID 86752202
[Ethoxy(propyl)phosphoryl] 4-chlorobenzenesulfonate
CID 87465773

Frequently Asked Questions

What is the IUPAC name of [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The IUPAC name of [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate (CID 140978801) is [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate.
What is the SMILES notation for [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The canonical SMILES for [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate is CCCCOP(=O)(CCCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
The InChIKey is DPCKJOSYTOQLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClO5PS/c1-2-3-15-25-27(22,16-7-10-18-8-5-4-6-9-18)17-26-28(23,24)20-13-11-19(21)12-14-20/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3.
What are the key properties of [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate?
[butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate has a molecular weight of 444.92 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 140978801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).