2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid

C21H22O11S — CID 172769948

IUPAC2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.CH4O3S/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-5(2,3)4/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1H3,(H,2,3,4)
InChIKeyMUYQQXSLIXRHSV-UHFFFAOYSA-N
MW482.46 g/mol
LogP0.50
Rot. Bonds7

About 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid

2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid (PubChem CID 172769948) has the molecular formula C21H22O11S and a molecular weight of 482.46 g/mol. Its IUPAC name is 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid.

Molecular Properties

Compound Name2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid
PubChem CID172769948
Molecular FormulaC21H22O11S
Molecular Weight482.46 g/mol
Exact Mass482.09
IUPAC Name2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.CH4O3S/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-5(2,3)4/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1H3,(H,2,3,4)
InChIKeyMUYQQXSLIXRHSV-UHFFFAOYSA-N
XLogP0.50
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
2-chloro-2-iodo-1-(4-methylphenyl)-2-methylsulfonylethanone
CID 102549712
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
sulfuric acid;1,4-xylene
CID 18423372
acetic acid;4-methylbenzoic acid
CID 68925030
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
CID 90969067

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid?
The IUPAC name of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid (CID 172769948) is 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid.
What is the SMILES notation for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid?
The canonical SMILES for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid?
The InChIKey is MUYQQXSLIXRHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8.CH4O3S/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-5(2,3)4/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1H3,(H,2,3,4).
What are the key properties of 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid?
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid has a molecular weight of 482.46 g/mol, XLogP of 0.50, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid is sourced from PubChem (CID 172769948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).