disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane

C15H11Br2F2Na2O3PS — CID 18342318

IUPACdisodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
SMILESO=P([O-])([O-])C(F)(F)c1ccc(CSCc2ccc(Br)cc2)cc1Br.[Na+].[Na+]
InChIInChI=1S/C15H13Br2F2O3PS.2Na/c16-12-4-1-10(2-5-12)8-24-9-11-3-6-13(14(17)7-11)15(18,19)23(20,21)22;;/h1-7H,8-9H2,(H2,20,21,22);;/q;2*+1/p-2
InChIKeyODTPHNOMJYZOAH-UHFFFAOYSA-L
MW546.08 g/mol
LogP-1.38
Rot. Bonds6

About disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane

disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 18342318) has the molecular formula C15H11Br2F2Na2O3PS and a molecular weight of 546.08 g/mol. Its IUPAC name is disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Namedisodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
PubChem CID18342318
Molecular FormulaC15H11Br2F2Na2O3PS
Molecular Weight546.08 g/mol
Exact Mass543.83
IUPAC Namedisodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
SMILESO=P([O-])([O-])C(F)(F)c1ccc(CSCc2ccc(Br)cc2)cc1Br.[Na+].[Na+]
InChIInChI=1S/C15H13Br2F2O3PS.2Na/c16-12-4-1-10(2-5-12)8-24-9-11-3-6-13(14(17)7-11)15(18,19)23(20,21)22;;/h1-7H,8-9H2,(H2,20,21,22);;/q;2*+1/p-2
InChIKeyODTPHNOMJYZOAH-UHFFFAOYSA-L
XLogP-1.38
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.08
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane (CID 18342318) is disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane is O=P([O-])([O-])C(F)(F)c1ccc(CSCc2ccc(Br)cc2)cc1Br.[Na+].[Na+].
What is the InChIKey of disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is ODTPHNOMJYZOAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13Br2F2O3PS.2Na/c16-12-4-1-10(2-5-12)8-24-9-11-3-6-13(14(17)7-11)15(18,19)23(20,21)22;;/h1-7H,8-9H2,(H2,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 546.08 g/mol, XLogP of -1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 18342318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).