tris(2-fluoro-3-sulfanylphenol);phosphorous acid

C18H18F3O6PS3 — CID 70618779

IUPACtris(2-fluoro-3-sulfanylphenol);phosphorous acid
SMILESOP(O)O.Oc1cccc(S)c1F.Oc1cccc(S)c1F.Oc1cccc(S)c1F
InChIInChI=1S/3C6H5FOS.H3O3P/c3*7-6-4(8)2-1-3-5(6)9;1-4(2)3/h3*1-3,8-9H;1-3H
InChIKeyNAXMHFXUBOTRPD-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.65
Rot. Bonds

About tris(2-fluoro-3-sulfanylphenol);phosphorous acid

tris(2-fluoro-3-sulfanylphenol);phosphorous acid (PubChem CID 70618779) has the molecular formula C18H18F3O6PS3 and a molecular weight of 514.51 g/mol. Its IUPAC name is tris(2-fluoro-3-sulfanylphenol);phosphorous acid.

Molecular Properties

Compound Nametris(2-fluoro-3-sulfanylphenol);phosphorous acid
PubChem CID70618779
Molecular FormulaC18H18F3O6PS3
Molecular Weight514.51 g/mol
Exact Mass514.00
IUPAC Nametris(2-fluoro-3-sulfanylphenol);phosphorous acid
SMILESOP(O)O.Oc1cccc(S)c1F.Oc1cccc(S)c1F.Oc1cccc(S)c1F
InChIInChI=1S/3C6H5FOS.H3O3P/c3*7-6-4(8)2-1-3-5(6)9;1-4(2)3/h3*1-3,8-9H;1-3H
InChIKeyNAXMHFXUBOTRPD-UHFFFAOYSA-N
XLogP4.65
TPSA121.38 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 54.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-fluoro-3-sulfanylphenol);phosphorous acid?
The IUPAC name of tris(2-fluoro-3-sulfanylphenol);phosphorous acid (CID 70618779) is tris(2-fluoro-3-sulfanylphenol);phosphorous acid.
What is the SMILES notation for tris(2-fluoro-3-sulfanylphenol);phosphorous acid?
The canonical SMILES for tris(2-fluoro-3-sulfanylphenol);phosphorous acid is OP(O)O.Oc1cccc(S)c1F.Oc1cccc(S)c1F.Oc1cccc(S)c1F.
What is the InChIKey of tris(2-fluoro-3-sulfanylphenol);phosphorous acid?
The InChIKey is NAXMHFXUBOTRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H5FOS.H3O3P/c3*7-6-4(8)2-1-3-5(6)9;1-4(2)3/h3*1-3,8-9H;1-3H.
What are the key properties of tris(2-fluoro-3-sulfanylphenol);phosphorous acid?
tris(2-fluoro-3-sulfanylphenol);phosphorous acid has a molecular weight of 514.51 g/mol, XLogP of 4.65, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-fluoro-3-sulfanylphenol);phosphorous acid is sourced from PubChem (CID 70618779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).