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

C22H20BrF2O6PS — CID 21074622

IUPAC[[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C22H20BrF2O6PS/c1-31-21(17-10-11-19(20(23)13-17)22(24,25)32(26,27)28)15-8-6-14(7-9-15)16-4-3-5-18(12-16)33(2,29)30/h3-13,21H,1-2H3,(H2,26,27,28)
InChIKeyKNZZONMZDVZEQX-UHFFFAOYSA-N
MW561.34 g/mol
LogP5.48
Rot. Bonds7

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

[[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 21074622) has the molecular formula C22H20BrF2O6PS and a molecular weight of 561.34 g/mol. Its IUPAC name is [[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID21074622
Molecular FormulaC22H20BrF2O6PS
Molecular Weight561.34 g/mol
Exact Mass559.99
IUPAC Name[[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C22H20BrF2O6PS/c1-31-21(17-10-11-19(20(23)13-17)22(24,25)32(26,27)28)15-8-6-14(7-9-15)16-4-3-5-18(12-16)33(2,29)30/h3-13,21H,1-2H3,(H2,26,27,28)
InChIKeyKNZZONMZDVZEQX-UHFFFAOYSA-N
XLogP5.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.34
LogP ≤ 55.48
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-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 21074622) is [[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid is COC(c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)c1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is KNZZONMZDVZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2O6PS/c1-31-21(17-10-11-19(20(23)13-17)22(24,25)32(26,27)28)15-8-6-14(7-9-15)16-4-3-5-18(12-16)33(2,29)30/h3-13,21H,1-2H3,(H2,26,27,28).
What are the key properties of [[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 561.34 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[methoxy-[4-(3-methylsulfonylphenyl)phenyl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 21074622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).