[[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C14H11BrF3O3PS — CID 10137324

IUPAC[[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H11BrF3O3PS/c15-13-6-9(8-23-11-3-1-2-10(16)7-11)4-5-12(13)14(17,18)22(19,20)21/h1-7H,8H2,(H2,19,20,21)
InChIKeyCKRXYFGKTIMGBK-UHFFFAOYSA-N
MW427.18 g/mol
LogP5.11
Rot. Bonds5

About [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10137324) has the molecular formula C14H11BrF3O3PS and a molecular weight of 427.18 g/mol. Its IUPAC name is [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10137324
Molecular FormulaC14H11BrF3O3PS
Molecular Weight427.18 g/mol
Exact Mass425.93
IUPAC Name[[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H11BrF3O3PS/c15-13-6-9(8-23-11-3-1-2-10(16)7-11)4-5-12(13)14(17,18)22(19,20)21/h1-7H,8H2,(H2,19,20,21)
InChIKeyCKRXYFGKTIMGBK-UHFFFAOYSA-N
XLogP5.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.18
LogP ≤ 55.11
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-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10137324) is [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSc2cccc(F)c2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is CKRXYFGKTIMGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3O3PS/c15-13-6-9(8-23-11-3-1-2-10(16)7-11)4-5-12(13)14(17,18)22(19,20)21/h1-7H,8H2,(H2,19,20,21).
What are the key properties of [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 427.18 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10137324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).