dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium

C13H15FNO4PS — CID 16682387

IUPACdihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium
SMILESFc1ccc(SCCc2cccc[nH+]2)cc1.O=P([O-])(O)O
InChIInChI=1S/C13H12FNS.H3O4P/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;1-5(2,3)4/h1-7,9H,8,10H2;(H3,1,2,3,4)
InChIKeyAVMLTUPLMJTDPD-UHFFFAOYSA-N
MW331.31 g/mol
LogP1.41
Rot. Bonds4

About dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium

dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium (PubChem CID 16682387) has the molecular formula C13H15FNO4PS and a molecular weight of 331.31 g/mol. Its IUPAC name is dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium.

Molecular Properties

Compound Namedihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium
PubChem CID16682387
Molecular FormulaC13H15FNO4PS
Molecular Weight331.31 g/mol
Exact Mass331.04
IUPAC Namedihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium
SMILESFc1ccc(SCCc2cccc[nH+]2)cc1.O=P([O-])(O)O
InChIInChI=1S/C13H12FNS.H3O4P/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;1-5(2,3)4/h1-7,9H,8,10H2;(H3,1,2,3,4)
InChIKeyAVMLTUPLMJTDPD-UHFFFAOYSA-N
XLogP1.41
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium?
The IUPAC name of dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium (CID 16682387) is dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium.
What is the SMILES notation for dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium?
The canonical SMILES for dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium is Fc1ccc(SCCc2cccc[nH+]2)cc1.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium?
The InChIKey is AVMLTUPLMJTDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS.H3O4P/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;1-5(2,3)4/h1-7,9H,8,10H2;(H3,1,2,3,4).
What are the key properties of dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium?
dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium has a molecular weight of 331.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;2-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium is sourced from PubChem (CID 16682387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).