4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene

C14H19BrClO4PS — CID 88836165

IUPAC4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene
SMILESCCCSP(=O)(OCC)OC(=CCl)c1cc(Br)ccc1OC
InChIInChI=1S/C14H19BrClO4PS/c1-4-8-22-21(17,19-5-2)20-14(10-16)12-9-11(15)6-7-13(12)18-3/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyXZKSVRMBDKQNJO-UHFFFAOYSA-N
MW429.70 g/mol
LogP6.30
Rot. Bonds9

About 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene

4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene (PubChem CID 88836165) has the molecular formula C14H19BrClO4PS and a molecular weight of 429.70 g/mol. Its IUPAC name is 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene
PubChem CID88836165
Molecular FormulaC14H19BrClO4PS
Molecular Weight429.70 g/mol
Exact Mass427.96
IUPAC Name4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene
SMILESCCCSP(=O)(OCC)OC(=CCl)c1cc(Br)ccc1OC
InChIInChI=1S/C14H19BrClO4PS/c1-4-8-22-21(17,19-5-2)20-14(10-16)12-9-11(15)6-7-13(12)18-3/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyXZKSVRMBDKQNJO-UHFFFAOYSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.70
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 43161797
ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate
CID 54064747
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
5-bromo-N-heptyl-2-methoxybenzamide
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4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate
CID 67718265
1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
CID 82132285
(5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
CID 112742131
5-bromo-2-methoxy-N'-methylbenzohydrazide
CID 116846857
(5-bromo-2-methoxyphenyl)-(4-ethoxyphenyl)methanone
CID 43339931
5-bromo-N-[8-[(5-bromo-2-methoxybenzoyl)amino]octyl]-2-methoxybenzamide
CID 17233433
2-(5-bromo-2-methoxyphenyl)-N-ethyl-2-oxoacetamide
CID 82124362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene?
The IUPAC name of 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene (CID 88836165) is 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene is CCCSP(=O)(OCC)OC(=CCl)c1cc(Br)ccc1OC.
What is the InChIKey of 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene?
The InChIKey is XZKSVRMBDKQNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClO4PS/c1-4-8-22-21(17,19-5-2)20-14(10-16)12-9-11(15)6-7-13(12)18-3/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene?
4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene has a molecular weight of 429.70 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene is sourced from PubChem (CID 88836165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).