[diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid

C11H16F3O3PS — CID 174855348

IUPAC[diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid
SMILESCCS(CC)(c1ccc(C(F)(F)F)cc1)P(=O)(O)O
InChIInChI=1S/C11H16F3O3PS/c1-3-19(4-2,18(15,16)17)10-7-5-9(6-8-10)11(12,13)14/h5-8H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyUEGQBPJWWOBXIF-UHFFFAOYSA-N
MW316.28 g/mol
LogP4.00
Rot. Bonds4

About [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid

[diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid (PubChem CID 174855348) has the molecular formula C11H16F3O3PS and a molecular weight of 316.28 g/mol. Its IUPAC name is [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid.

Molecular Properties

Compound Name[diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid
PubChem CID174855348
Molecular FormulaC11H16F3O3PS
Molecular Weight316.28 g/mol
Exact Mass316.05
IUPAC Name[diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid
SMILESCCS(CC)(c1ccc(C(F)(F)F)cc1)P(=O)(O)O
InChIInChI=1S/C11H16F3O3PS/c1-3-19(4-2,18(15,16)17)10-7-5-9(6-8-10)11(12,13)14/h5-8H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyUEGQBPJWWOBXIF-UHFFFAOYSA-N
XLogP4.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid?
The IUPAC name of [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid (CID 174855348) is [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid.
What is the SMILES notation for [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid?
The canonical SMILES for [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid is CCS(CC)(c1ccc(C(F)(F)F)cc1)P(=O)(O)O.
What is the InChIKey of [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid?
The InChIKey is UEGQBPJWWOBXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3O3PS/c1-3-19(4-2,18(15,16)17)10-7-5-9(6-8-10)11(12,13)14/h5-8H,3-4H2,1-2H3,(H2,15,16,17).
What are the key properties of [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid?
[diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid has a molecular weight of 316.28 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl]phosphonic acid is sourced from PubChem (CID 174855348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).