2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C19H15F9O6S — CID 87253936

IUPAC2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESO=C(c1ccccc1CO)C(O)c1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14O3.C4HF9O3S/c16-10-12-8-4-5-9-13(12)15(18)14(17)11-6-2-1-3-7-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-9,14,16-17H,10H2;(H,14,15,16)
InChIKeyAGRVKBJYBHTTQM-UHFFFAOYSA-N
MW542.37 g/mol
LogP4.40
Rot. Bonds7

About 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 87253936) has the molecular formula C19H15F9O6S and a molecular weight of 542.37 g/mol. Its IUPAC name is 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID87253936
Molecular FormulaC19H15F9O6S
Molecular Weight542.37 g/mol
Exact Mass542.04
IUPAC Name2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESO=C(c1ccccc1CO)C(O)c1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14O3.C4HF9O3S/c16-10-12-8-4-5-9-13(12)15(18)14(17)11-6-2-1-3-7-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-9,14,16-17H,10H2;(H,14,15,16)
InChIKeyAGRVKBJYBHTTQM-UHFFFAOYSA-N
XLogP4.40
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-hydroxy-2-phenylacetyl)phenyl]acetic acid
CID 69479306
2-hydroxy-1-(2-phenacylphenyl)-2-phenylethanone
CID 69188181
diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
CID 171922889
diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922780
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87848212
2-hydroxy-1-[2-(phenoxymethyl)phenyl]-2-phenylethanone
CID 118160863
CID 175862337
CID 175862337
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87986707
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 86588803
2-hydroxy-1,2-diphenylethanone;2-hydroxy-2-phenyl-1-(2-propylphenyl)ethanone
CID 159551981
ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 87127947
benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 173167982

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 87253936) is 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is O=C(c1ccccc1CO)C(O)c1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is AGRVKBJYBHTTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3.C4HF9O3S/c16-10-12-8-4-5-9-13(12)15(18)14(17)11-6-2-1-3-7-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-9,14,16-17H,10H2;(H,14,15,16).
What are the key properties of 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 542.37 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[2-(hydroxymethyl)phenyl]-2-phenylethanone;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 87253936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).