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

C19H22BrF2O3PS — CID 10140576

IUPAC[[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C19H22BrF2O3PS/c1-18(2,3)15-7-4-13(5-8-15)11-27-12-14-6-9-16(17(20)10-14)19(21,22)26(23,24)25/h4-10H,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyUPRXIPGCWWESGK-UHFFFAOYSA-N
MW479.32 g/mol
LogP6.41
Rot. Bonds6

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

[[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10140576) has the molecular formula C19H22BrF2O3PS and a molecular weight of 479.32 g/mol. Its IUPAC name is [[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10140576
Molecular FormulaC19H22BrF2O3PS
Molecular Weight479.32 g/mol
Exact Mass478.02
IUPAC Name[[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C19H22BrF2O3PS/c1-18(2,3)15-7-4-13(5-8-15)11-27-12-14-6-9-16(17(20)10-14)19(21,22)26(23,24)25/h4-10H,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyUPRXIPGCWWESGK-UHFFFAOYSA-N
XLogP6.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.32
LogP ≤ 56.41
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-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10140576) is [[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is CC(C)(C)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is UPRXIPGCWWESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2O3PS/c1-18(2,3)15-7-4-13(5-8-15)11-27-12-14-6-9-16(17(20)10-14)19(21,22)26(23,24)25/h4-10H,11-12H2,1-3H3,(H2,23,24,25).
What are the key properties of [[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 479.32 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10140576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).