2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid

C14H12O7S2 — CID 5273932

IUPAC2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C14H12O7S2/c15-13(14(16)23(19,20)21)10-6-8-12(9-7-10)22(17,18)11-4-2-1-3-5-11/h1-9,14,16H,(H,19,20,21)
InChIKeyHPLGQZMTUJZFEK-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.91
Rot. Bonds5

About 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid

2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid (PubChem CID 5273932) has the molecular formula C14H12O7S2 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid
PubChem CID5273932
Molecular FormulaC14H12O7S2
Molecular Weight356.38 g/mol
Exact Mass356.00
IUPAC Name2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C14H12O7S2/c15-13(14(16)23(19,20)21)10-6-8-12(9-7-10)22(17,18)11-4-2-1-3-5-11/h1-9,14,16H,(H,19,20,21)
InChIKeyHPLGQZMTUJZFEK-UHFFFAOYSA-N
XLogP0.91
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid (CID 5273932) is 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid is O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(O)S(=O)(=O)O.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid?
The InChIKey is HPLGQZMTUJZFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7S2/c15-13(14(16)23(19,20)21)10-6-8-12(9-7-10)22(17,18)11-4-2-1-3-5-11/h1-9,14,16H,(H,19,20,21).
What are the key properties of 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid?
2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid has a molecular weight of 356.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 5273932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).