bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate

C30H18O8S — CID 175098018

IUPACbis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate
SMILESCc1ccc2c(c1OS(=O)(=O)Oc1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H18O8S/c1-15-11-13-21-23(27(33)19-9-5-3-7-17(19)25(21)31)29(15)37-39(35,36)38-30-16(2)12-14-22-24(30)28(34)20-10-6-4-8-18(20)26(22)32/h3-14H,1-2H3
InChIKeyHYJNULUEDLQIAJ-UHFFFAOYSA-N
MW538.53 g/mol
LogP4.56
Rot. Bonds4

About bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate

bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate (PubChem CID 175098018) has the molecular formula C30H18O8S and a molecular weight of 538.53 g/mol. Its IUPAC name is bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate.

Molecular Properties

Compound Namebis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate
PubChem CID175098018
Molecular FormulaC30H18O8S
Molecular Weight538.53 g/mol
Exact Mass538.07
IUPAC Namebis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate
SMILESCc1ccc2c(c1OS(=O)(=O)Oc1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H18O8S/c1-15-11-13-21-23(27(33)19-9-5-3-7-17(19)25(21)31)29(15)37-39(35,36)38-30-16(2)12-14-22-24(30)28(34)20-10-6-4-8-18(20)26(22)32/h3-14H,1-2H3
InChIKeyHYJNULUEDLQIAJ-UHFFFAOYSA-N
XLogP4.56
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-9,10-dioxoanthracen-1-yl) acetate
CID 5146503
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
bis(2,6-dimethylphenyl) sulfate
CID 150501347
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057
2-methyl-1-pyrrolidin-1-ylanthracene-9,10-dione
CID 168515641
1,2-diethoxyanthracene-9,10-dione
CID 71414980
6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
CID 86142829
1,3-dimethylbenzo[f][2]benzoselenole-4,9-dione
CID 153490221
N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
CID 2749322
1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10613716
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
2-methyl-N-(2-methyl-9,10-dioxoanthracen-1-yl)propanamide
CID 2752532

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate?
The IUPAC name of bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate (CID 175098018) is bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate.
What is the SMILES notation for bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate?
The canonical SMILES for bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate is Cc1ccc2c(c1OS(=O)(=O)Oc1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate?
The InChIKey is HYJNULUEDLQIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O8S/c1-15-11-13-21-23(27(33)19-9-5-3-7-17(19)25(21)31)29(15)37-39(35,36)38-30-16(2)12-14-22-24(30)28(34)20-10-6-4-8-18(20)26(22)32/h3-14H,1-2H3.
What are the key properties of bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate?
bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate has a molecular weight of 538.53 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate is sourced from PubChem (CID 175098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).