[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium

C26H16Br2Cl4O2PS+ — CID 23619704

IUPAC[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium
SMILESCc1cccc(-c2cc(Cl)c(Br)cc2Cl)c1O[P+](=O)Sc1c(C)cccc1-c1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C26H16Br2Cl4O2PS/c1-13-5-3-7-15(17-9-23(31)19(27)11-21(17)29)25(13)34-35(33)36-26-14(2)6-4-8-16(26)18-10-24(32)20(28)12-22(18)30/h3-12H,1-2H3/q+1
InChIKeyYJXXKMWETBJHNH-UHFFFAOYSA-N
MW725.07 g/mol
LogP12.60
Rot. Bonds6

About [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium

[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium (PubChem CID 23619704) has the molecular formula C26H16Br2Cl4O2PS+ and a molecular weight of 725.07 g/mol. Its IUPAC name is [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium.

Molecular Properties

Compound Name[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium
PubChem CID23619704
Molecular FormulaC26H16Br2Cl4O2PS+
Molecular Weight725.07 g/mol
Exact Mass720.77
IUPAC Name[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium
SMILESCc1cccc(-c2cc(Cl)c(Br)cc2Cl)c1O[P+](=O)Sc1c(C)cccc1-c1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C26H16Br2Cl4O2PS/c1-13-5-3-7-15(17-9-23(31)19(27)11-21(17)29)25(13)34-35(33)36-26-14(2)6-4-8-16(26)18-10-24(32)20(28)12-22(18)30/h3-12H,1-2H3/q+1
InChIKeyYJXXKMWETBJHNH-UHFFFAOYSA-N
XLogP12.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.07
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium?
The IUPAC name of [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium (CID 23619704) is [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium.
What is the SMILES notation for [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium?
The canonical SMILES for [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium is Cc1cccc(-c2cc(Cl)c(Br)cc2Cl)c1O[P+](=O)Sc1c(C)cccc1-c1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium?
The InChIKey is YJXXKMWETBJHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2Cl4O2PS/c1-13-5-3-7-15(17-9-23(31)19(27)11-21(17)29)25(13)34-35(33)36-26-14(2)6-4-8-16(26)18-10-24(32)20(28)12-22(18)30/h3-12H,1-2H3/q+1.
What are the key properties of [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium?
[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium has a molecular weight of 725.07 g/mol, XLogP of 12.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,5-dichlorophenyl)-6-methylphenoxy]-[2-(4-bromo-2,5-dichlorophenyl)-6-methylphenyl]sulfanyl-oxophosphanium is sourced from PubChem (CID 23619704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).