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

C14H12O5S2 — CID 5273931

IUPAC1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid
SMILESO=C(c1ccc(Sc2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C14H12O5S2/c15-13(14(16)21(17,18)19)10-6-8-12(9-7-10)20-11-4-2-1-3-5-11/h1-9,14,16H,(H,17,18,19)
InChIKeyATKFNICEPQRVGS-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.23
Rot. Bonds5

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

1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid (PubChem CID 5273931) has the molecular formula C14H12O5S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid
PubChem CID5273931
Molecular FormulaC14H12O5S2
Molecular Weight324.38 g/mol
Exact Mass324.01
IUPAC Name1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid
SMILESO=C(c1ccc(Sc2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C14H12O5S2/c15-13(14(16)21(17,18)19)10-6-8-12(9-7-10)20-11-4-2-1-3-5-11/h1-9,14,16H,(H,17,18,19)
InChIKeyATKFNICEPQRVGS-UHFFFAOYSA-N
XLogP2.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid (CID 5273931) is 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid is O=C(c1ccc(Sc2ccccc2)cc1)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid?
The InChIKey is ATKFNICEPQRVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S2/c15-13(14(16)21(17,18)19)10-6-8-12(9-7-10)20-11-4-2-1-3-5-11/h1-9,14,16H,(H,17,18,19).
What are the key properties of 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid?
1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid has a molecular weight of 324.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid is sourced from PubChem (CID 5273931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).