2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid

C18H16O10S2 — CID 142419389

IUPAC2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
SMILESO=C1c2ccc(OCCS(=O)(=O)O)cc2C(=O)c2ccc(OCCS(=O)(=O)O)cc21
InChIInChI=1S/C18H16O10S2/c19-17-13-3-1-11(27-5-7-29(21,22)23)9-15(13)18(20)14-4-2-12(10-16(14)17)28-6-8-30(24,25)26/h1-4,9-10H,5-8H2,(H,21,22,23)(H,24,25,26)
InChIKeyNJKSLBBBDYSRRH-UHFFFAOYSA-N
MW456.45 g/mol
LogP1.00
Rot. Bonds8

About 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid

2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid (PubChem CID 142419389) has the molecular formula C18H16O10S2 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
PubChem CID142419389
Molecular FormulaC18H16O10S2
Molecular Weight456.45 g/mol
Exact Mass456.02
IUPAC Name2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
SMILESO=C1c2ccc(OCCS(=O)(=O)O)cc2C(=O)c2ccc(OCCS(=O)(=O)O)cc21
InChIInChI=1S/C18H16O10S2/c19-17-13-3-1-11(27-5-7-29(21,22)23)9-15(13)18(20)14-4-2-12(10-16(14)17)28-6-8-30(24,25)26/h1-4,9-10H,5-8H2,(H,21,22,23)(H,24,25,26)
InChIKeyNJKSLBBBDYSRRH-UHFFFAOYSA-N
XLogP1.00
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

disodium;hydride;2-(4-hydroxyphenoxy)ethanesulfonic acid
CID 173430756
3,6-bis(3-aminopropoxy)fluoren-9-one
CID 57439340
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]anthracene-9,10-dione
CID 22315906
2-[3-hydroxy-4-(2-hydroxyacetyl)phenoxy]ethanesulfonic acid
CID 56989048
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
trimethyl-[3-[9-oxo-6-[3-(trimethylazaniumyl)propoxy]fluoren-2-yl]oxypropyl]azanium
CID 57439338
2-(9,10-dioxoanthracen-1-yl)oxyethanesulfonic acid
CID 142419416
2,7-bis[2-[2-(2-chloroethoxy)ethoxy]ethoxy]fluoren-9-one
CID 6420971
2-octadecoxytetracene-5,12-dione
CID 19812763
3-(9,10-dioxoanthracen-2-yl)oxypropyl-triphenylphosphanium
CID 59248407
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413

Frequently Asked Questions

What is the IUPAC name of 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid?
The IUPAC name of 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid (CID 142419389) is 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid?
The canonical SMILES for 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid is O=C1c2ccc(OCCS(=O)(=O)O)cc2C(=O)c2ccc(OCCS(=O)(=O)O)cc21.
What is the InChIKey of 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid?
The InChIKey is NJKSLBBBDYSRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O10S2/c19-17-13-3-1-11(27-5-7-29(21,22)23)9-15(13)18(20)14-4-2-12(10-16(14)17)28-6-8-30(24,25)26/h1-4,9-10H,5-8H2,(H,21,22,23)(H,24,25,26).
What are the key properties of 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid?
2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid has a molecular weight of 456.45 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid is sourced from PubChem (CID 142419389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).