[[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C22H18BrF4O3PS — CID 10143920

IUPAC[[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccc(F)cc2)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C22H18BrF4O3PS/c23-20-11-15(3-10-19(20)22(26,27)31(28,29)30)13-32-21(16-4-8-18(25)9-5-16)12-14-1-6-17(24)7-2-14/h1-11,21H,12-13H2,(H2,28,29,30)
InChIKeyWTFNZBUIHYUWEX-UHFFFAOYSA-N
MW549.32 g/mol
LogP7.17
Rot. Bonds8

About [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 10143920) has the molecular formula C22H18BrF4O3PS and a molecular weight of 549.32 g/mol. Its IUPAC name is [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID10143920
Molecular FormulaC22H18BrF4O3PS
Molecular Weight549.32 g/mol
Exact Mass547.98
IUPAC Name[[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccc(F)cc2)c2ccc(F)cc2)cc1Br
InChIInChI=1S/C22H18BrF4O3PS/c23-20-11-15(3-10-19(20)22(26,27)31(28,29)30)13-32-21(16-4-8-18(25)9-5-16)12-14-1-6-17(24)7-2-14/h1-11,21H,12-13H2,(H2,28,29,30)
InChIKeyWTFNZBUIHYUWEX-UHFFFAOYSA-N
XLogP7.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.32
LogP ≤ 57.17
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 [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 10143920) is [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSC(Cc2ccc(F)cc2)c2ccc(F)cc2)cc1Br.
What is the InChIKey of [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WTFNZBUIHYUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF4O3PS/c23-20-11-15(3-10-19(20)22(26,27)31(28,29)30)13-32-21(16-4-8-18(25)9-5-16)12-14-1-6-17(24)7-2-14/h1-11,21H,12-13H2,(H2,28,29,30).
What are the key properties of [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 549.32 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[1,2-bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10143920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).