[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

C17H18BrF2O3PS — CID 10114877

IUPAC[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESCC(Cc1ccccc1)SCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C17H18BrF2O3PS/c1-12(9-13-5-3-2-4-6-13)25-11-14-7-8-15(16(18)10-14)17(19,20)24(21,22)23/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23)
InChIKeyAVPKFPRTSWGANR-UHFFFAOYSA-N
MW451.27 g/mol
LogP5.54
Rot. Bonds7

About [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10114877) has the molecular formula C17H18BrF2O3PS and a molecular weight of 451.27 g/mol. Its IUPAC name is [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10114877
Molecular FormulaC17H18BrF2O3PS
Molecular Weight451.27 g/mol
Exact Mass449.99
IUPAC Name[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESCC(Cc1ccccc1)SCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C17H18BrF2O3PS/c1-12(9-13-5-3-2-4-6-13)25-11-14-7-8-15(16(18)10-14)17(19,20)24(21,22)23/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23)
InChIKeyAVPKFPRTSWGANR-UHFFFAOYSA-N
XLogP5.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.27
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10114877) is [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is CC(Cc1ccccc1)SCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is AVPKFPRTSWGANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2O3PS/c1-12(9-13-5-3-2-4-6-13)25-11-14-7-8-15(16(18)10-14)17(19,20)24(21,22)23/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23).
What are the key properties of [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 451.27 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10114877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).