[difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid

C11H13F2O2PS — CID 10588617

IUPAC[difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid
SMILESC=CCSP(=O)(O)C(F)(F)c1ccc(C)cc1
InChIInChI=1S/C11H13F2O2PS/c1-3-8-17-16(14,15)11(12,13)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,14,15)
InChIKeyZNLOFGAGOQSZGK-UHFFFAOYSA-N
MW278.26 g/mol
LogP4.15
Rot. Bonds5

About [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid

[difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid (PubChem CID 10588617) has the molecular formula C11H13F2O2PS and a molecular weight of 278.26 g/mol. Its IUPAC name is [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid.

Molecular Properties

Compound Name[difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid
PubChem CID10588617
Molecular FormulaC11H13F2O2PS
Molecular Weight278.26 g/mol
Exact Mass278.03
IUPAC Name[difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid
SMILESC=CCSP(=O)(O)C(F)(F)c1ccc(C)cc1
InChIInChI=1S/C11H13F2O2PS/c1-3-8-17-16(14,15)11(12,13)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,14,15)
InChIKeyZNLOFGAGOQSZGK-UHFFFAOYSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid?
The IUPAC name of [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid (CID 10588617) is [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid.
What is the SMILES notation for [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid?
The canonical SMILES for [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid is C=CCSP(=O)(O)C(F)(F)c1ccc(C)cc1.
What is the InChIKey of [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid?
The InChIKey is ZNLOFGAGOQSZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2O2PS/c1-3-8-17-16(14,15)11(12,13)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,14,15).
What are the key properties of [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid?
[difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid has a molecular weight of 278.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(4-methylphenyl)methyl]-prop-2-enylsulfanylphosphinic acid is sourced from PubChem (CID 10588617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).