2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene

C20H17BrClO2PS — CID 177454282

IUPAC2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene
SMILESCOc1ccc(P(=O)(Sc2ccc(C)cc2)c2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C20H17BrClO2PS/c1-14-3-10-18(11-4-14)26-25(23,17-8-6-16(24-2)7-9-17)20-12-5-15(22)13-19(20)21/h3-13H,1-2H3
InChIKeyBUFLPQSPGCYWIO-UHFFFAOYSA-N
MW467.75 g/mol
LogP6.44
Rot. Bonds5

About 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene

2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene (PubChem CID 177454282) has the molecular formula C20H17BrClO2PS and a molecular weight of 467.75 g/mol. Its IUPAC name is 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene.

Molecular Properties

Compound Name2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene
PubChem CID177454282
Molecular FormulaC20H17BrClO2PS
Molecular Weight467.75 g/mol
Exact Mass465.96
IUPAC Name2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene
SMILESCOc1ccc(P(=O)(Sc2ccc(C)cc2)c2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C20H17BrClO2PS/c1-14-3-10-18(11-4-14)26-25(23,17-8-6-16(24-2)7-9-17)20-12-5-15(22)13-19(20)21/h3-13H,1-2H3
InChIKeyBUFLPQSPGCYWIO-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.75
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bis(4-chlorophenyl)phosphorylsulfanyl-4-methylbenzene
CID 154722059
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
(4-methoxyphenyl)-dioxido-oxo-λ5-phosphane
CID 7004098
1-(113C)methoxy-4-methylbenzene
CID 166176950
(4-chlorophenyl)-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 143927079
1-chloro-3-(4-methoxyphenyl)sulfanyl-5-methylbenzene
CID 102434842
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
N-(2-bromo-5-chlorophenyl)-4-methoxybenzamide
CID 81271849
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
2-bromo-4-chloro-1-methoxybenzene
CID 140982994
1,2-dichlorobenzene;1-methoxy-4-methylbenzene
CID 158750380
(2-bromo-4-chlorophenyl)-(2-chloro-4-methoxyphenyl)methanone
CID 107987161

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene?
The IUPAC name of 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene (CID 177454282) is 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene.
What is the SMILES notation for 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene?
The canonical SMILES for 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene is COc1ccc(P(=O)(Sc2ccc(C)cc2)c2ccc(Cl)cc2Br)cc1.
What is the InChIKey of 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene?
The InChIKey is BUFLPQSPGCYWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClO2PS/c1-14-3-10-18(11-4-14)26-25(23,17-8-6-16(24-2)7-9-17)20-12-5-15(22)13-19(20)21/h3-13H,1-2H3.
What are the key properties of 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene?
2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene has a molecular weight of 467.75 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfanylphosphoryl]benzene is sourced from PubChem (CID 177454282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).