1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid

C14H12O5S — CID 5273908

IUPAC1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid
SMILESO=C(c1ccc(-c2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C14H12O5S/c15-13(14(16)20(17,18)19)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14,16H,(H,17,18,19)
InChIKeyOZTIXDQMXNMHGI-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.74
Rot. Bonds4

About 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid

1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid (PubChem CID 5273908) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid
PubChem CID5273908
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid
SMILESO=C(c1ccc(-c2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C14H12O5S/c15-13(14(16)20(17,18)19)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14,16H,(H,17,18,19)
InChIKeyOZTIXDQMXNMHGI-UHFFFAOYSA-N
XLogP1.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-1-(4-phenylphenyl)ethan-1-one
CID 344659
1-(1,1'-Biphenyl)-4-yl-2,2-dihydroxyethanone
CID 14364
1,1'-(Biphenyl-4,4'-diyl)bis(2,2-dihydroxyethanone)
CID 517920
Glyoxal, (alpha-phenyl-p-tolyl)-, compd. with sodium bisulfite (1:1)
CID 23691012
Glyoxal, (p-phenethylphenyl)-, compd. with sodium bisulfite
CID 23691013
(4-Benzyl-phenyl)-oxo-acetaldehyde, bisulfite
CID 18122
1-Hydroxy-2-oxo-2-(4-phenethylphenyl)ethanesulfonic acid
CID 18124
Disodium alpha,alpha'-dihydroxy-beta,beta'-dioxo-4,4'-biphenyldiethanesulfonate
CID 134521
1-Hydroxy-2-[4-[4-(2-hydroxy-2-sulfo-acetyl)phenyl]phenyl]-2-oxo-ethanesulfonic acid
CID 134522
Oxo-{4-[4-(2-oxo-acetyl)-phenylsulfanyl]-phenyl}-acetaldehyde, di-bisulfite
CID 417299
1-Hydroxy-2-[2-[2-(2-hydroxy-2-sulfo-acetyl)phenyl]phenyl]-2-oxo-ethanesulfonic acid
CID 5270464
Oxo-(4-{2-[4-(2-oxo-acetyl)-phenyl]-ethyl}-phenyl)-acetaldehyde, di-bisulfite
CID 5273927

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid (CID 5273908) is 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid is O=C(c1ccc(-c2ccccc2)cc1)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid?
The InChIKey is OZTIXDQMXNMHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c15-13(14(16)20(17,18)19)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14,16H,(H,17,18,19).
What are the key properties of 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid?
1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid has a molecular weight of 292.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-oxo-2-(4-phenylphenyl)ethanesulfonic acid is sourced from PubChem (CID 5273908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).