6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid

C24H14O8S2 — CID 91023740

IUPAC6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccc(S(=O)(=O)Oc3ccc4ccccc4c3)cc2C(=O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C24H14O8S2/c25-23-20-10-8-18(34(30,31)32-16-6-5-14-3-1-2-4-15(14)11-16)13-22(20)24(26)19-9-7-17(12-21(19)23)33(27,28)29/h1-13H,(H,27,28,29)
InChIKeyWGEYVHKQGRWAED-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.63
Rot. Bonds4

About 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid

6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 91023740) has the molecular formula C24H14O8S2 and a molecular weight of 494.50 g/mol. Its IUPAC name is 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID91023740
Molecular FormulaC24H14O8S2
Molecular Weight494.50 g/mol
Exact Mass494.01
IUPAC Name6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccc(S(=O)(=O)Oc3ccc4ccccc4c3)cc2C(=O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C24H14O8S2/c25-23-20-10-8-18(34(30,31)32-16-6-5-14-3-1-2-4-15(14)11-16)13-22(20)24(26)19-9-7-17(12-21(19)23)33(27,28)29/h1-13H,(H,27,28,29)
InChIKeyWGEYVHKQGRWAED-UHFFFAOYSA-N
XLogP3.63
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

9,10-Anthracenedione, 1,4-bis[[(4-methylphenyl)sulfonyl]oxy]-
CID 384116
3-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
CID 5048592
3,9-Dihydroxy-4,10-dioxoperylene-1,6,7,12-tetrasulfonic acid
CID 15933455
6-Hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
1,8-Bis(tosyloxy)-9,10-anthraquinone
CID 12385842
(9,10-Dioxoanthracen-1-yl) 4-methylbenzenesulfonate
CID 13763889
[6,13-Dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
CID 23584531
[6,13-Dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
CID 23584909
C.I. Pigment Violet 6:1
CID 44144799
(6,13-Dioxopentacen-2-yl) trifluoromethanesulfonate
CID 58757844
6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 158927862
Sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
CID 126456623

Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid (CID 91023740) is 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2ccc(S(=O)(=O)Oc3ccc4ccccc4c3)cc2C(=O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is WGEYVHKQGRWAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O8S2/c25-23-20-10-8-18(34(30,31)32-16-6-5-14-3-1-2-4-15(14)11-16)13-22(20)24(26)19-9-7-17(12-21(19)23)33(27,28)29/h1-13H,(H,27,28,29).
What are the key properties of 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid?
6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 494.50 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-2-yloxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 91023740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).