1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid

C16H14O10S2 — CID 5270464

IUPAC1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid
SMILESO=C(c1ccccc1-c1ccccc1C(=O)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O
InChIInChI=1S/C16H14O10S2/c17-13(15(19)27(21,22)23)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(18)16(20)28(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26)
InChIKeySVCQOJOPIYJJDR-UHFFFAOYSA-N
MW430.41 g/mol
LogP0.13
Rot. Bonds7

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

1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid (PubChem CID 5270464) has the molecular formula C16H14O10S2 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid
PubChem CID5270464
Molecular FormulaC16H14O10S2
Molecular Weight430.41 g/mol
Exact Mass430.00
IUPAC Name1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid
SMILESO=C(c1ccccc1-c1ccccc1C(=O)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O
InChIInChI=1S/C16H14O10S2/c17-13(15(19)27(21,22)23)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(18)16(20)28(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26)
InChIKeySVCQOJOPIYJJDR-UHFFFAOYSA-N
XLogP0.13
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid (CID 5270464) is 1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid is O=C(c1ccccc1-c1ccccc1C(=O)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid?
The InChIKey is SVCQOJOPIYJJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O10S2/c17-13(15(19)27(21,22)23)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(18)16(20)28(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26).
What are the key properties of 1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid?
1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid has a molecular weight of 430.41 g/mol, XLogP of 0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[2-[2-(2-hydroxy-2-sulfoacetyl)phenyl]phenyl]-2-oxoethanesulfonic acid is sourced from PubChem (CID 5270464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).