[[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid

C9H10BrF2OPS — CID 142085958

IUPAC[[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid
SMILESCSCc1ccc(C(F)(F)PO)c(Br)c1
InChIInChI=1S/C9H10BrF2OPS/c1-15-5-6-2-3-7(8(10)4-6)9(11,12)14-13/h2-4,13-14H,5H2,1H3
InChIKeyOQWRLDQLYFYHDY-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.95
Rot. Bonds4

About [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid

[[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid (PubChem CID 142085958) has the molecular formula C9H10BrF2OPS and a molecular weight of 315.12 g/mol. Its IUPAC name is [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid.

Molecular Properties

Compound Name[[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid
PubChem CID142085958
Molecular FormulaC9H10BrF2OPS
Molecular Weight315.12 g/mol
Exact Mass313.93
IUPAC Name[[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid
SMILESCSCc1ccc(C(F)(F)PO)c(Br)c1
InChIInChI=1S/C9H10BrF2OPS/c1-15-5-6-2-3-7(8(10)4-6)9(11,12)14-13/h2-4,13-14H,5H2,1H3
InChIKeyOQWRLDQLYFYHDY-UHFFFAOYSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.95
H-Bond Donors ≤ 51
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-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid?
The IUPAC name of [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid (CID 142085958) is [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid.
What is the SMILES notation for [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid?
The canonical SMILES for [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid is CSCc1ccc(C(F)(F)PO)c(Br)c1.
What is the InChIKey of [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid?
The InChIKey is OQWRLDQLYFYHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2OPS/c1-15-5-6-2-3-7(8(10)4-6)9(11,12)14-13/h2-4,13-14H,5H2,1H3.
What are the key properties of [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid?
[[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid has a molecular weight of 315.12 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(methylsulfanylmethyl)phenyl]-difluoromethyl]phosphinous acid is sourced from PubChem (CID 142085958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).