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

C11H14BrF2O3PS — CID 10177451

IUPAC[[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)SCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C11H14BrF2O3PS/c1-7(2)19-6-8-3-4-9(10(12)5-8)11(13,14)18(15,16)17/h3-5,7H,6H2,1-2H3,(H2,15,16,17)
InChIKeyJCJALYXTQKQZCF-UHFFFAOYSA-N
MW375.17 g/mol
LogP4.32
Rot. Bonds5

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

[[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10177451) has the molecular formula C11H14BrF2O3PS and a molecular weight of 375.17 g/mol. Its IUPAC name is [[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10177451
Molecular FormulaC11H14BrF2O3PS
Molecular Weight375.17 g/mol
Exact Mass373.96
IUPAC Name[[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)SCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C11H14BrF2O3PS/c1-7(2)19-6-8-3-4-9(10(12)5-8)11(13,14)18(15,16)17/h3-5,7H,6H2,1-2H3,(H2,15,16,17)
InChIKeyJCJALYXTQKQZCF-UHFFFAOYSA-N
XLogP4.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 54.32
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-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10177451) is [[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is CC(C)SCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is JCJALYXTQKQZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2O3PS/c1-7(2)19-6-8-3-4-9(10(12)5-8)11(13,14)18(15,16)17/h3-5,7H,6H2,1-2H3,(H2,15,16,17).
What are the key properties of [[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 375.17 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10177451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).