[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

C12H14BrF2O3PS — CID 10293559

IUPAC[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCC2CC2)cc1Br
InChIInChI=1S/C12H14BrF2O3PS/c13-11-5-9(7-20-6-8-1-2-8)3-4-10(11)12(14,15)19(16,17)18/h3-5,8H,1-2,6-7H2,(H2,16,17,18)
InChIKeyOKICPVLAJSFUIT-UHFFFAOYSA-N
MW387.18 g/mol
LogP4.32
Rot. Bonds6

About [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10293559) has the molecular formula C12H14BrF2O3PS and a molecular weight of 387.18 g/mol. Its IUPAC name is [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10293559
Molecular FormulaC12H14BrF2O3PS
Molecular Weight387.18 g/mol
Exact Mass385.96
IUPAC Name[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSCC2CC2)cc1Br
InChIInChI=1S/C12H14BrF2O3PS/c13-11-5-9(7-20-6-8-1-2-8)3-4-10(11)12(14,15)19(16,17)18/h3-5,8H,1-2,6-7H2,(H2,16,17,18)
InChIKeyOKICPVLAJSFUIT-UHFFFAOYSA-N
XLogP4.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 54.32
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-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 9968100
[[2-Bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10114877
[[2-Bromo-4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10122044
[[2-Bromo-4-[(3-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10137324
[[2-Bromo-4-[(4-cyanophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138636
[[2-Bromo-4-[(4-tert-butylphenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10140576
[[2-Bromo-4-[(3-bromophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10141826
[[4-[1,2-Bis(4-fluorophenyl)ethylsulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 10143920
[[2-Bromo-4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10159548
[[2-Bromo-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10160098
[[2-Bromo-4-(1,2-diphenylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10164629
[[2-Bromo-4-(propan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10177451

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10293559) is [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSCC2CC2)cc1Br.
What is the InChIKey of [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is OKICPVLAJSFUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2O3PS/c13-11-5-9(7-20-6-8-1-2-8)3-4-10(11)12(14,15)19(16,17)18/h3-5,8H,1-2,6-7H2,(H2,16,17,18).
What are the key properties of [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 387.18 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(cyclopropylmethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10293559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).