1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene

C13H10BrCl2O3PS — CID 23619703

IUPAC1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene
SMILESCOP(=O)(Oc1cc(Cl)c(Br)cc1Cl)Sc1ccccc1
InChIInChI=1S/C13H10BrCl2O3PS/c1-18-20(17,21-9-5-3-2-4-6-9)19-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3
InChIKeyCTVDZBPXRCTICL-UHFFFAOYSA-N
MW428.07 g/mol
LogP6.68
Rot. Bonds5

About 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene

1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene (PubChem CID 23619703) has the molecular formula C13H10BrCl2O3PS and a molecular weight of 428.07 g/mol. Its IUPAC name is 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Name1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene
PubChem CID23619703
Molecular FormulaC13H10BrCl2O3PS
Molecular Weight428.07 g/mol
Exact Mass425.86
IUPAC Name1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene
SMILESCOP(=O)(Oc1cc(Cl)c(Br)cc1Cl)Sc1ccccc1
InChIInChI=1S/C13H10BrCl2O3PS/c1-18-20(17,21-9-5-3-2-4-6-9)19-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3
InChIKeyCTVDZBPXRCTICL-UHFFFAOYSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.07
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene?
The IUPAC name of 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene (CID 23619703) is 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene.
What is the SMILES notation for 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene?
The canonical SMILES for 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene is COP(=O)(Oc1cc(Cl)c(Br)cc1Cl)Sc1ccccc1.
What is the InChIKey of 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene?
The InChIKey is CTVDZBPXRCTICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2O3PS/c1-18-20(17,21-9-5-3-2-4-6-9)19-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3.
What are the key properties of 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene?
1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene has a molecular weight of 428.07 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dichloro-4-[methoxy(phenylsulfanyl)phosphoryl]oxybenzene is sourced from PubChem (CID 23619703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).