[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C15H12Br2F3O3PS — CID 10311567

IUPAC[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCc2cc(F)ccc2Br)cc1Br
InChIInChI=1S/C15H12Br2F3O3PS/c16-13-4-2-11(18)6-10(13)8-25-7-9-1-3-12(14(17)5-9)15(19,20)24(21,22)23/h1-6H,7-8H2,(H2,21,22,23)
InChIKeyVMRQZQIETNNZRM-UHFFFAOYSA-N
MW520.10 g/mol
LogP6.01
Rot. Bonds6

About [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10311567) has the molecular formula C15H12Br2F3O3PS and a molecular weight of 520.10 g/mol. Its IUPAC name is [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10311567
Molecular FormulaC15H12Br2F3O3PS
Molecular Weight520.10 g/mol
Exact Mass517.86
IUPAC Name[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCc2cc(F)ccc2Br)cc1Br
InChIInChI=1S/C15H12Br2F3O3PS/c16-13-4-2-11(18)6-10(13)8-25-7-9-1-3-12(14(17)5-9)15(19,20)24(21,22)23/h1-6H,7-8H2,(H2,21,22,23)
InChIKeyVMRQZQIETNNZRM-UHFFFAOYSA-N
XLogP6.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.10
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10293559
[[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342310
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 18374506
disodium;[[2-bromo-4-[(4-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
CID 18342318
[[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 142085973
disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173246945
[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138369
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
[[2-bromo-4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342328

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10311567) is [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSCc2cc(F)ccc2Br)cc1Br.
What is the InChIKey of [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VMRQZQIETNNZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2F3O3PS/c16-13-4-2-11(18)6-10(13)8-25-7-9-1-3-12(14(17)5-9)15(19,20)24(21,22)23/h1-6H,7-8H2,(H2,21,22,23).
What are the key properties of [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 520.10 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10311567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).