[[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C15H13BrF2NO5PS — CID 18342310

IUPAC[[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=[N+]([O-])c1cccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1
InChIInChI=1S/C15H13BrF2NO5PS/c16-14-7-11(4-5-13(14)15(17,18)25(22,23)24)9-26-8-10-2-1-3-12(6-10)19(20)21/h1-7H,8-9H2,(H2,22,23,24)
InChIKeyDXUXEYJQTNNXTL-UHFFFAOYSA-N
MW468.21 g/mol
LogP5.02
Rot. Bonds7

About [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18342310) has the molecular formula C15H13BrF2NO5PS and a molecular weight of 468.21 g/mol. Its IUPAC name is [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18342310
Molecular FormulaC15H13BrF2NO5PS
Molecular Weight468.21 g/mol
Exact Mass466.94
IUPAC Name[[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=[N+]([O-])c1cccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1
InChIInChI=1S/C15H13BrF2NO5PS/c16-14-7-11(4-5-13(14)15(17,18)25(22,23)24)9-26-8-10-2-1-3-12(6-10)19(20)21/h1-7H,8-9H2,(H2,22,23,24)
InChIKeyDXUXEYJQTNNXTL-UHFFFAOYSA-N
XLogP5.02
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.21
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2-bromo-4-[(2-bromo-5-fluorophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10311567
[[2-bromo-4-(2-piperidin-1-ylethylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid
CID 18374506
[difluoro-[2-methyl-4-[[4-(3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
CID 162578022
[[2-bromo-4-(2-phenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10273687
disodium;[[2-bromo-4-(pyridin-3-ylsulfanylmethyl)phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173246945
[[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342283
[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 91295352
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
[[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
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18342310) is [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is O=[N+]([O-])c1cccc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1.
What is the InChIKey of [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is DXUXEYJQTNNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2NO5PS/c16-14-7-11(4-5-13(14)15(17,18)25(22,23)24)9-26-8-10-2-1-3-12(6-10)19(20)21/h1-7H,8-9H2,(H2,22,23,24).
What are the key properties of [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 468.21 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(3-nitrophenyl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18342310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).