disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride

C18H20BrF2Na2O5PS2 — CID 173246139

IUPACdisodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
SMILESCS(=O)(=O)c1cccc(/C=C/CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H18BrF2O5PS2.2Na.2H/c1-29(25,26)15-6-2-4-13(10-15)5-3-9-28-12-14-7-8-16(17(19)11-14)18(20,21)27(22,23)24;;;;/h2-8,10-11H,9,12H2,1H3,(H2,22,23,24);;;;/q;2*+1;2*-1/b5-3+;;;;
InChIKeyDDQOSVHAPYMKCC-WPRNHGRKSA-N
MW575.34 g/mol
LogP-0.74
Rot. Bonds8

About disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride

disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride (PubChem CID 173246139) has the molecular formula C18H20BrF2Na2O5PS2 and a molecular weight of 575.34 g/mol. Its IUPAC name is disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride.

Molecular Properties

Compound Namedisodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
PubChem CID173246139
Molecular FormulaC18H20BrF2Na2O5PS2
Molecular Weight575.34 g/mol
Exact Mass573.94
IUPAC Namedisodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
SMILESCS(=O)(=O)c1cccc(/C=C/CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H18BrF2O5PS2.2Na.2H/c1-29(25,26)15-6-2-4-13(10-15)5-3-9-28-12-14-7-8-16(17(19)11-14)18(20,21)27(22,23)24;;;;/h2-8,10-11H,9,12H2,1H3,(H2,22,23,24);;;;/q;2*+1;2*-1/b5-3+;;;;
InChIKeyDDQOSVHAPYMKCC-WPRNHGRKSA-N
XLogP-0.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride?
The IUPAC name of disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride (CID 173246139) is disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride.
What is the SMILES notation for disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride?
The canonical SMILES for disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride is CS(=O)(=O)c1cccc(/C=C/CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride?
The InChIKey is DDQOSVHAPYMKCC-WPRNHGRKSA-N. The full InChI is InChI=1S/C18H18BrF2O5PS2.2Na.2H/c1-29(25,26)15-6-2-4-13(10-15)5-3-9-28-12-14-7-8-16(17(19)11-14)18(20,21)27(22,23)24;;;;/h2-8,10-11H,9,12H2,1H3,(H2,22,23,24);;;;/q;2*+1;2*-1/b5-3+;;;;.
What are the key properties of disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride?
disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride has a molecular weight of 575.34 g/mol, XLogP of -0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride is sourced from PubChem (CID 173246139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).