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

C16H13BrF2NO3PS — CID 10138636

IUPAC[[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESN#Cc1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C16H13BrF2NO3PS/c17-15-7-13(5-6-14(15)16(18,19)24(21,22)23)10-25-9-12-3-1-11(8-20)2-4-12/h1-7H,9-10H2,(H2,21,22,23)
InChIKeyKXVRGSMZAGOXLF-UHFFFAOYSA-N
MW448.23 g/mol
LogP4.98
Rot. Bonds6

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

[[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10138636) has the molecular formula C16H13BrF2NO3PS and a molecular weight of 448.23 g/mol. Its IUPAC name is [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10138636
Molecular FormulaC16H13BrF2NO3PS
Molecular Weight448.23 g/mol
Exact Mass446.95
IUPAC Name[[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESN#Cc1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C16H13BrF2NO3PS/c17-15-7-13(5-6-14(15)16(18,19)24(21,22)23)10-25-9-12-3-1-11(8-20)2-4-12/h1-7H,9-10H2,(H2,21,22,23)
InChIKeyKXVRGSMZAGOXLF-UHFFFAOYSA-N
XLogP4.98
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10138636) is [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is N#Cc1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is KXVRGSMZAGOXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2NO3PS/c17-15-7-13(5-6-14(15)16(18,19)24(21,22)23)10-25-9-12-3-1-11(8-20)2-4-12/h1-7H,9-10H2,(H2,21,22,23).
What are the key properties of [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 448.23 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10138636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).