(4-ethylsulfanylphenyl)phosphonic acid

C8H11O3PS — CID 134894911

IUPAC(4-ethylsulfanylphenyl)phosphonic acid
SMILESCCSc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C8H11O3PS/c1-2-13-8-5-3-7(4-6-8)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
InChIKeyDUKMWNLMBOAPIC-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.60
Rot. Bonds3

About (4-ethylsulfanylphenyl)phosphonic acid

(4-ethylsulfanylphenyl)phosphonic acid (PubChem CID 134894911) has the molecular formula C8H11O3PS and a molecular weight of 218.21 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)phosphonic acid.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)phosphonic acid
PubChem CID134894911
Molecular FormulaC8H11O3PS
Molecular Weight218.21 g/mol
Exact Mass218.02
IUPAC Name(4-ethylsulfanylphenyl)phosphonic acid
SMILESCCSc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C8H11O3PS/c1-2-13-8-5-3-7(4-6-8)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
InChIKeyDUKMWNLMBOAPIC-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
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 (4-ethylsulfanylphenyl)phosphonic acid?
The IUPAC name of (4-ethylsulfanylphenyl)phosphonic acid (CID 134894911) is (4-ethylsulfanylphenyl)phosphonic acid.
What is the SMILES notation for (4-ethylsulfanylphenyl)phosphonic acid?
The canonical SMILES for (4-ethylsulfanylphenyl)phosphonic acid is CCSc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl)phosphonic acid?
The InChIKey is DUKMWNLMBOAPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O3PS/c1-2-13-8-5-3-7(4-6-8)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11).
What are the key properties of (4-ethylsulfanylphenyl)phosphonic acid?
(4-ethylsulfanylphenyl)phosphonic acid has a molecular weight of 218.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)phosphonic acid is sourced from PubChem (CID 134894911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).