disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride

C13H13BrF2NNa2O3PS — CID 173246945

IUPACdisodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride
SMILESO=P(O)(O)C(F)(F)c1ccc(CSc2cccnc2)cc1Br.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H11BrF2NO3PS.2Na.2H/c14-12-6-9(8-22-10-2-1-5-17-7-10)3-4-11(12)13(15,16)21(18,19)20;;;;/h1-7H,8H2,(H2,18,19,20);;;;/q;2*+1;2*-1
InChIKeyNNHCBEOPQMRYND-UHFFFAOYSA-N
MW458.17 g/mol
LogP-1.40
Rot. Bonds5

About disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride

disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride (PubChem CID 173246945) has the molecular formula C13H13BrF2NNa2O3PS and a molecular weight of 458.17 g/mol. Its IUPAC name is disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride.

Molecular Properties

Compound Namedisodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride
PubChem CID173246945
Molecular FormulaC13H13BrF2NNa2O3PS
Molecular Weight458.17 g/mol
Exact Mass456.93
IUPAC Namedisodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride
SMILESO=P(O)(O)C(F)(F)c1ccc(CSc2cccnc2)cc1Br.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H11BrF2NO3PS.2Na.2H/c14-12-6-9(8-22-10-2-1-5-17-7-10)3-4-11(12)13(15,16)21(18,19)20;;;;/h1-7H,8H2,(H2,18,19,20);;;;/q;2*+1;2*-1
InChIKeyNNHCBEOPQMRYND-UHFFFAOYSA-N
XLogP-1.40
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.17
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 173246946
CID 173246946
[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342279
[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138369
CID 70016833
CID 70016833
[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10311567
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342328
[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 18374506
[[2-bromo-4-[3-(3-bromophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[2-bromo-4-[3-(3,5-dichlorophenyl)sulfanylpropyl]phenyl]-difluoromethyl]phosphonic acid
CID 142086008
disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173246139
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
CID 18342318

Frequently Asked Questions

What is the IUPAC name of disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride?
The IUPAC name of disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride (CID 173246945) is disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride.
What is the SMILES notation for disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride?
The canonical SMILES for disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride is O=P(O)(O)C(F)(F)c1ccc(CSc2cccnc2)cc1Br.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride?
The InChIKey is NNHCBEOPQMRYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2NO3PS.2Na.2H/c14-12-6-9(8-22-10-2-1-5-17-7-10)3-4-11(12)13(15,16)21(18,19)20;;;;/h1-7H,8H2,(H2,18,19,20);;;;/q;2*+1;2*-1.
What are the key properties of disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride?
disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride has a molecular weight of 458.17 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride is sourced from PubChem (CID 173246945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).