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

C19H20BrF2O5PS2 — CID 18342283

IUPAC[[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1cccc(C2CC2CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1
InChIInChI=1S/C19H20BrF2O5PS2/c1-30(26,27)15-4-2-3-13(8-15)16-9-14(16)11-29-10-12-5-6-17(18(20)7-12)19(21,22)28(23,24)25/h2-8,14,16H,9-11H2,1H3,(H2,23,24,25)
InChIKeyWIZNITGMWXDELC-UHFFFAOYSA-N
MW541.37 g/mol
LogP5.12
Rot. Bonds8

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

[[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18342283) has the molecular formula C19H20BrF2O5PS2 and a molecular weight of 541.37 g/mol. Its IUPAC name is [[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18342283
Molecular FormulaC19H20BrF2O5PS2
Molecular Weight541.37 g/mol
Exact Mass539.96
IUPAC Name[[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)c1cccc(C2CC2CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1
InChIInChI=1S/C19H20BrF2O5PS2/c1-30(26,27)15-4-2-3-13(8-15)16-9-14(16)11-29-10-12-5-6-17(18(20)7-12)19(21,22)28(23,24)25/h2-8,14,16H,9-11H2,1H3,(H2,23,24,25)
InChIKeyWIZNITGMWXDELC-UHFFFAOYSA-N
XLogP5.12
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.37
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18342283) is [[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is CS(=O)(=O)c1cccc(C2CC2CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1.
What is the InChIKey of [[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WIZNITGMWXDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2O5PS2/c1-30(26,27)15-4-2-3-13(8-15)16-9-14(16)11-29-10-12-5-6-17(18(20)7-12)19(21,22)28(23,24)25/h2-8,14,16H,9-11H2,1H3,(H2,23,24,25).
What are the key properties of [[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 541.37 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18342283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).