tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium

C21H39N3O2PS+ — CID 12583575

IUPACtris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium
SMILESCCN(CC)[P+](/C=C/S(=O)(=O)c1ccc(C)cc1)(N(CC)CC)N(CC)CC
InChIInChI=1S/C21H39N3O2PS/c1-8-22(9-2)27(23(10-3)11-4,24(12-5)13-6)18-19-28(25,26)21-16-14-20(7)15-17-21/h14-19H,8-13H2,1-7H3/q+1/b19-18+
InChIKeyWQILFJBZAZLNPN-VHEBQXMUSA-N
MW428.60 g/mol
LogP5.03
Rot. Bonds12

About tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium

tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium (PubChem CID 12583575) has the molecular formula C21H39N3O2PS+ and a molecular weight of 428.60 g/mol. Its IUPAC name is tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium.

Molecular Properties

Compound Nametris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium
PubChem CID12583575
Molecular FormulaC21H39N3O2PS+
Molecular Weight428.60 g/mol
Exact Mass428.25
IUPAC Nametris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium
SMILESCCN(CC)[P+](/C=C/S(=O)(=O)c1ccc(C)cc1)(N(CC)CC)N(CC)CC
InChIInChI=1S/C21H39N3O2PS/c1-8-22(9-2)27(23(10-3)11-4,24(12-5)13-6)18-19-28(25,26)21-16-14-20(7)15-17-21/h14-19H,8-13H2,1-7H3/q+1/b19-18+
InChIKeyWQILFJBZAZLNPN-VHEBQXMUSA-N
XLogP5.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
CID 15727628
1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene
CID 14245589
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
(Z)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6604905
1-methyl-4-[(Z)-2-octylsulfanylethenyl]sulfonylbenzene
CID 11393248
2-methyl-3-(4-methylphenyl)sulfonylprop-2-en-1-ol
CID 14296310
1-methyl-4-[(E)-pent-1-en-3-ynyl]sulfonylbenzene
CID 13012826

Frequently Asked Questions

What is the IUPAC name of tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium?
The IUPAC name of tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium (CID 12583575) is tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium.
What is the SMILES notation for tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium?
The canonical SMILES for tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium is CCN(CC)[P+](/C=C/S(=O)(=O)c1ccc(C)cc1)(N(CC)CC)N(CC)CC.
What is the InChIKey of tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium?
The InChIKey is WQILFJBZAZLNPN-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H39N3O2PS/c1-8-22(9-2)27(23(10-3)11-4,24(12-5)13-6)18-19-28(25,26)21-16-14-20(7)15-17-21/h14-19H,8-13H2,1-7H3/q+1/b19-18+.
What are the key properties of tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium?
tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium has a molecular weight of 428.60 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium is sourced from PubChem (CID 12583575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).