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

C15H13Br2F2O3PS — CID 10141826

IUPAC[[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCc2cccc(Br)c2)cc1Br
InChIInChI=1S/C15H13Br2F2O3PS/c16-12-3-1-2-10(6-12)8-24-9-11-4-5-13(14(17)7-11)15(18,19)23(20,21)22/h1-7H,8-9H2,(H2,20,21,22)
InChIKeyRRRXKMJTMLUOJQ-UHFFFAOYSA-N
MW502.11 g/mol
LogP5.87
Rot. Bonds6

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

[[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10141826) has the molecular formula C15H13Br2F2O3PS and a molecular weight of 502.11 g/mol. Its IUPAC name is [[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10141826
Molecular FormulaC15H13Br2F2O3PS
Molecular Weight502.11 g/mol
Exact Mass499.87
IUPAC Name[[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCc2cccc(Br)c2)cc1Br
InChIInChI=1S/C15H13Br2F2O3PS/c16-12-3-1-2-10(6-12)8-24-9-11-4-5-13(14(17)7-11)15(18,19)23(20,21)22/h1-7H,8-9H2,(H2,20,21,22)
InChIKeyRRRXKMJTMLUOJQ-UHFFFAOYSA-N
XLogP5.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.11
LogP ≤ 55.87
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-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10141826) is [[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSCc2cccc(Br)c2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is RRRXKMJTMLUOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2O3PS/c16-12-3-1-2-10(6-12)8-24-9-11-4-5-13(14(17)7-11)15(18,19)23(20,21)22/h1-7H,8-9H2,(H2,20,21,22).
What are the key properties of [[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 502.11 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10141826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).