[[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid

C22H20BrF2O6PS — CID 10281179

IUPAC[[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(COCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)cc2)c1
InChIInChI=1S/C22H20BrF2O6PS/c1-33(29,30)19-4-2-3-18(12-19)17-8-5-15(6-9-17)13-31-14-16-7-10-20(21(23)11-16)22(24,25)32(26,27)28/h2-12H,13-14H2,1H3,(H2,26,27,28)
InChIKeyVHZPAOVOVJFJAH-UHFFFAOYSA-N
MW561.34 g/mol
LogP5.46
Rot. Bonds8

About [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10281179) has the molecular formula C22H20BrF2O6PS and a molecular weight of 561.34 g/mol. Its IUPAC name is [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10281179
Molecular FormulaC22H20BrF2O6PS
Molecular Weight561.34 g/mol
Exact Mass559.99
IUPAC Name[[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(COCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)cc2)c1
InChIInChI=1S/C22H20BrF2O6PS/c1-33(29,30)19-4-2-3-18(12-19)17-8-5-15(6-9-17)13-31-14-16-7-10-20(21(23)11-16)22(24,25)32(26,27)28/h2-12H,13-14H2,1H3,(H2,26,27,28)
InChIKeyVHZPAOVOVJFJAH-UHFFFAOYSA-N
XLogP5.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.34
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10281179) is [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is CS(=O)(=O)c1cccc(-c2ccc(COCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)cc2)c1.
What is the InChIKey of [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VHZPAOVOVJFJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2O6PS/c1-33(29,30)19-4-2-3-18(12-19)17-8-5-15(6-9-17)13-31-14-16-7-10-20(21(23)11-16)22(24,25)32(26,27)28/h2-12H,13-14H2,1H3,(H2,26,27,28).
What are the key properties of [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 561.34 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[4-(3-methylsulfonylphenyl)phenyl]methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10281179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).