[[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C16H14Br2F4O6P2S — CID 10122044

IUPAC[[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1Br
InChIInChI=1S/C16H14Br2F4O6P2S/c17-13-5-9(1-3-11(13)15(19,20)29(23,24)25)7-31-8-10-2-4-12(14(18)6-10)16(21,22)30(26,27)28/h1-6H,7-8H2,(H2,23,24,25)(H2,26,27,28)
InChIKeyCDARTZFCECZXMU-UHFFFAOYSA-N
MW632.10 g/mol
LogP6.10
Rot. Bonds8

About [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10122044) has the molecular formula C16H14Br2F4O6P2S and a molecular weight of 632.10 g/mol. Its IUPAC name is [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10122044
Molecular FormulaC16H14Br2F4O6P2S
Molecular Weight632.10 g/mol
Exact Mass629.83
IUPAC Name[[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1Br
InChIInChI=1S/C16H14Br2F4O6P2S/c17-13-5-9(1-3-11(13)15(19,20)29(23,24)25)7-31-8-10-2-4-12(14(18)6-10)16(21,22)30(26,27)28/h1-6H,7-8H2,(H2,23,24,25)(H2,26,27,28)
InChIKeyCDARTZFCECZXMU-UHFFFAOYSA-N
XLogP6.10
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.10
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10122044) is [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1Br.
What is the InChIKey of [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is CDARTZFCECZXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2F4O6P2S/c17-13-5-9(1-3-11(13)15(19,20)29(23,24)25)7-31-8-10-2-4-12(14(18)6-10)16(21,22)30(26,27)28/h1-6H,7-8H2,(H2,23,24,25)(H2,26,27,28).
What are the key properties of [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 632.10 g/mol, XLogP of 6.10, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10122044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).