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

C16H16BrF2O6PS — CID 10184607

IUPAC[[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C16H16BrF2O6PS/c1-27(23,24)13-5-2-11(3-6-13)9-25-10-12-4-7-14(15(17)8-12)16(18,19)26(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22)
InChIKeyZUIYHMYINOZSAN-UHFFFAOYSA-N
MW485.24 g/mol
LogP3.80
Rot. Bonds7

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

[[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10184607) has the molecular formula C16H16BrF2O6PS and a molecular weight of 485.24 g/mol. Its IUPAC name is [[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10184607
Molecular FormulaC16H16BrF2O6PS
Molecular Weight485.24 g/mol
Exact Mass483.96
IUPAC Name[[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C16H16BrF2O6PS/c1-27(23,24)13-5-2-11(3-6-13)9-25-10-12-4-7-14(15(17)8-12)16(18,19)26(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22)
InChIKeyZUIYHMYINOZSAN-UHFFFAOYSA-N
XLogP3.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.24
LogP ≤ 53.80
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-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10184607) is [[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is CS(=O)(=O)c1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ZUIYHMYINOZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2O6PS/c1-27(23,24)13-5-2-11(3-6-13)9-25-10-12-4-7-14(15(17)8-12)16(18,19)26(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22).
What are the key properties of [[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 485.24 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-methylsulfonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10184607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).