1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene

C11H16BrO3PS — CID 14908956

IUPAC1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene
SMILESCCOP(=O)(CSc1ccc(Br)cc1)OCC
InChIInChI=1S/C11H16BrO3PS/c1-3-14-16(13,15-4-2)9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyBZRDPPZLHBSQPC-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.76
Rot. Bonds7

About 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene

1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene (PubChem CID 14908956) has the molecular formula C11H16BrO3PS and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene
PubChem CID14908956
Molecular FormulaC11H16BrO3PS
Molecular Weight339.19 g/mol
Exact Mass337.97
IUPAC Name1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene
SMILESCCOP(=O)(CSc1ccc(Br)cc1)OCC
InChIInChI=1S/C11H16BrO3PS/c1-3-14-16(13,15-4-2)9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyBZRDPPZLHBSQPC-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene?
The IUPAC name of 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene (CID 14908956) is 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene is CCOP(=O)(CSc1ccc(Br)cc1)OCC.
What is the InChIKey of 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene?
The InChIKey is BZRDPPZLHBSQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrO3PS/c1-3-14-16(13,15-4-2)9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene?
1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene has a molecular weight of 339.19 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(diethoxyphosphorylmethylsulfanyl)benzene is sourced from PubChem (CID 14908956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).