1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene

C11H15BrClO3PS — CID 155289976

IUPAC1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
SMILESCCCSP(=O)(OCC)Oc1c(Cl)cccc1Br
InChIInChI=1S/C11H15BrClO3PS/c1-3-8-18-17(14,15-4-2)16-11-9(12)6-5-7-10(11)13/h5-7H,3-4,8H2,1-2H3
InChIKeyRCXAZVCZTUTDAI-UHFFFAOYSA-N
MW373.64 g/mol
LogP5.77
Rot. Bonds7

About 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene

1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene (PubChem CID 155289976) has the molecular formula C11H15BrClO3PS and a molecular weight of 373.64 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
PubChem CID155289976
Molecular FormulaC11H15BrClO3PS
Molecular Weight373.64 g/mol
Exact Mass371.94
IUPAC Name1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
SMILESCCCSP(=O)(OCC)Oc1c(Cl)cccc1Br
InChIInChI=1S/C11H15BrClO3PS/c1-3-8-18-17(14,15-4-2)16-11-9(12)6-5-7-10(11)13/h5-7H,3-4,8H2,1-2H3
InChIKeyRCXAZVCZTUTDAI-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dichloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 21489075
1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 12941004
[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]methylcarbamic acid
CID 175221165
5-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,3-dimethyl-2-methylsulfanylbenzene
CID 21432667
7-[ethoxy(propylsulfanyl)phosphoryl]oxy-2,2-dimethyl-3H-1-benzofuran
CID 13420482
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 13272083
2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
CID 56976557
1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]-N-methoxyethanimine
CID 88711008
6-chloro-2-[2-[ethoxy(propylsulfanyl)phosphoryl]oxyphenoxy]quinoxaline
CID 13337748
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-methoxy-4-methylsulfinylbenzene
CID 12881481
2-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-phenylacetonitrile
CID 13392532
1,3-dichloro-2-[chloro-(2,6-dichlorophenyl)sulfanylphosphoryl]oxybenzene
CID 87933680

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The IUPAC name of 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene (CID 155289976) is 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The canonical SMILES for 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene is CCCSP(=O)(OCC)Oc1c(Cl)cccc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
The InChIKey is RCXAZVCZTUTDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClO3PS/c1-3-8-18-17(14,15-4-2)16-11-9(12)6-5-7-10(11)13/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene?
1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene has a molecular weight of 373.64 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene is sourced from PubChem (CID 155289976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).