[2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane

C12H8BrCl2O2PS — CID 20559358

IUPAC[2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane
SMILESOP(O)(=S)c1ccccc1-c1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C12H8BrCl2O2PS/c13-9-6-10(14)8(5-11(9)15)7-3-1-2-4-12(7)18(16,17)19/h1-6H,(H2,16,17,19)
InChIKeyRKNGUOVZTPODPV-UHFFFAOYSA-N
MW398.05 g/mol
LogP4.34
Rot. Bonds2

About [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane

[2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 20559358) has the molecular formula C12H8BrCl2O2PS and a molecular weight of 398.05 g/mol. Its IUPAC name is [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID20559358
Molecular FormulaC12H8BrCl2O2PS
Molecular Weight398.05 g/mol
Exact Mass395.85
IUPAC Name[2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane
SMILESOP(O)(=S)c1ccccc1-c1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C12H8BrCl2O2PS/c13-9-6-10(14)8(5-11(9)15)7-3-1-2-4-12(7)18(16,17)19/h1-6H,(H2,16,17,19)
InChIKeyRKNGUOVZTPODPV-UHFFFAOYSA-N
XLogP4.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.05
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane (CID 20559358) is [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane is OP(O)(=S)c1ccccc1-c1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is RKNGUOVZTPODPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2O2PS/c13-9-6-10(14)8(5-11(9)15)7-3-1-2-4-12(7)18(16,17)19/h1-6H,(H2,16,17,19).
What are the key properties of [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane?
[2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 398.05 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,5-dichlorophenyl)phenyl]-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 20559358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).