[4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate

C21H27O7PS — CID 11363019

IUPAC[4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCCOP(=O)(OCC)OC/C=C(\C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27O7PS/c1-5-25-29(22,26-6-2)27-16-15-18(4)19-9-11-20(12-10-19)28-30(23,24)21-13-7-17(3)8-14-21/h7-15H,5-6,16H2,1-4H3/b18-15+
InChIKeyBXCLDLRHDGSONG-OBGWFSINSA-N
MW454.48 g/mol
LogP5.36
Rot. Bonds11

About [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 11363019) has the molecular formula C21H27O7PS and a molecular weight of 454.48 g/mol. Its IUPAC name is [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID11363019
Molecular FormulaC21H27O7PS
Molecular Weight454.48 g/mol
Exact Mass454.12
IUPAC Name[4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCCOP(=O)(OCC)OC/C=C(\C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27O7PS/c1-5-25-29(22,26-6-2)27-16-15-18(4)19-9-11-20(12-10-19)28-30(23,24)21-13-7-17(3)8-14-21/h7-15H,5-6,16H2,1-4H3/b18-15+
InChIKeyBXCLDLRHDGSONG-OBGWFSINSA-N
XLogP5.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
diethyl [(E)-3-(3-phenylphenyl)but-2-enyl] phosphate
CID 139263569
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 87296705
ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate
CID 102211483
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
CID 156630507
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate (CID 11363019) is [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate is CCOP(=O)(OCC)OC/C=C(\C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is BXCLDLRHDGSONG-OBGWFSINSA-N. The full InChI is InChI=1S/C21H27O7PS/c1-5-25-29(22,26-6-2)27-16-15-18(4)19-9-11-20(12-10-19)28-30(23,24)21-13-7-17(3)8-14-21/h7-15H,5-6,16H2,1-4H3/b18-15+.
What are the key properties of [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 454.48 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-diethoxyphosphoryloxybut-2-en-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11363019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).