disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane

C17H16BrF2Na2O3PS — CID 18342276

IUPACdisodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(Cc1ccccc1)SCc1ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c1.[Na+].[Na+]
InChIInChI=1S/C17H18BrF2O3PS.2Na/c1-12(9-13-5-3-2-4-6-13)25-11-14-7-8-15(16(18)10-14)17(19,20)24(21,22)23;;/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23);;/q;2*+1/p-2
InChIKeyYECZVZXJQXQCSB-UHFFFAOYSA-L
MW495.23 g/mol
LogP-1.72
Rot. Bonds7

About disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane

disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 18342276) has the molecular formula C17H16BrF2Na2O3PS and a molecular weight of 495.23 g/mol. Its IUPAC name is disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Namedisodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
PubChem CID18342276
Molecular FormulaC17H16BrF2Na2O3PS
Molecular Weight495.23 g/mol
Exact Mass493.95
IUPAC Namedisodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
SMILESCC(Cc1ccccc1)SCc1ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c1.[Na+].[Na+]
InChIInChI=1S/C17H18BrF2O3PS.2Na/c1-12(9-13-5-3-2-4-6-13)25-11-14-7-8-15(16(18)10-14)17(19,20)24(21,22)23;;/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23);;/q;2*+1/p-2
InChIKeyYECZVZXJQXQCSB-UHFFFAOYSA-L
XLogP-1.72
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.23
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)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

Related Compounds

disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
CID 18342318
[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342279
disodium;[[2-bromo-4-[3-(3-methylsulfonylphenyl)prop-2-ynylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
CID 70018243
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
2-(trifluoromethylsulfanyl)propylbenzene
CID 102526857
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173246945
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 55092267
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
CID 11681703
[[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid
CID 142085958

Frequently Asked Questions

What is the IUPAC name of disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane (CID 18342276) is disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane is CC(Cc1ccccc1)SCc1ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c1.[Na+].[Na+].
What is the InChIKey of disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is YECZVZXJQXQCSB-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H18BrF2O3PS.2Na/c1-12(9-13-5-3-2-4-6-13)25-11-14-7-8-15(16(18)10-14)17(19,20)24(21,22)23;;/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane?
disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 495.23 g/mol, XLogP of -1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 18342276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).