2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid

C16H12O6S — CID 142419416

IUPAC2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c(OCCS(=O)(=O)O)cccc21
InChIInChI=1S/C16H12O6S/c17-15-10-4-1-2-5-11(10)16(18)14-12(15)6-3-7-13(14)22-8-9-23(19,20)21/h1-7H,8-9H2,(H,19,20,21)
InChIKeyBNWPIYFIKHAGFD-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.73
Rot. Bonds4

About 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid

2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid (PubChem CID 142419416) has the molecular formula C16H12O6S and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid
PubChem CID142419416
Molecular FormulaC16H12O6S
Molecular Weight332.33 g/mol
Exact Mass332.04
IUPAC Name2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c(OCCS(=O)(=O)O)cccc21
InChIInChI=1S/C16H12O6S/c17-15-10-4-1-2-5-11(10)16(18)14-12(15)6-3-7-13(14)22-8-9-23(19,20)21/h1-7H,8-9H2,(H,19,20,21)
InChIKeyBNWPIYFIKHAGFD-UHFFFAOYSA-N
XLogP1.73
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
3-(9,10-dioxoanthracen-1-yl)oxypropanenitrile
CID 160717231
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anthracene-9,10-dione
CID 14472276
1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]anthracene-9,10-dione
CID 100997367
1-(3-methylbut-2-enoxy)anthracene-9,10-dione
CID 86244771
1,8-bis(3-iodopropoxy)anthracene-9,10-dione
CID 634217
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
1-[2-[1-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anthracene-9,10-dione
CID 134268269
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
CID 142419389

Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid?
The IUPAC name of 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid (CID 142419416) is 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid?
The canonical SMILES for 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid is O=C1c2ccccc2C(=O)c2c(OCCS(=O)(=O)O)cccc21.
What is the InChIKey of 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid?
The InChIKey is BNWPIYFIKHAGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6S/c17-15-10-4-1-2-5-11(10)16(18)14-12(15)6-3-7-13(14)22-8-9-23(19,20)21/h1-7H,8-9H2,(H,19,20,21).
What are the key properties of 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid?
2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid has a molecular weight of 332.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid is sourced from PubChem (CID 142419416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).