[[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C16H16BrF2O4PS — CID 18342305

IUPAC[[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1cccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1
InChIInChI=1S/C16H16BrF2O4PS/c1-23-13-4-2-3-11(7-13)9-25-10-12-5-6-14(15(17)8-12)16(18,19)24(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22)
InChIKeySCAOXTBAXBDYJF-UHFFFAOYSA-N
MW453.24 g/mol
LogP5.12
Rot. Bonds7

About [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18342305) has the molecular formula C16H16BrF2O4PS and a molecular weight of 453.24 g/mol. Its IUPAC name is [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18342305
Molecular FormulaC16H16BrF2O4PS
Molecular Weight453.24 g/mol
Exact Mass451.97
IUPAC Name[[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1cccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1
InChIInChI=1S/C16H16BrF2O4PS/c1-23-13-4-2-3-11(7-13)9-25-10-12-5-6-14(15(17)8-12)16(18,19)24(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22)
InChIKeySCAOXTBAXBDYJF-UHFFFAOYSA-N
XLogP5.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.24
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18342305) is [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is COc1cccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1.
What is the InChIKey of [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is SCAOXTBAXBDYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2O4PS/c1-23-13-4-2-3-11(7-13)9-25-10-12-5-6-14(15(17)8-12)16(18,19)24(20,21)22/h2-8H,9-10H2,1H3,(H2,20,21,22).
What are the key properties of [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 453.24 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3-methoxyphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18342305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).