2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium

C39H34O8S — CID 5351228

IUPAC2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2cc(C)ccc2C)cc1.O=C(OC(C(=O)[O-])C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C21H21S.C18H14O8/c1-16-10-13-20(14-11-16)22(19-7-5-4-6-8-19)21-15-17(2)9-12-18(21)3;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h4-15H,1-3H3;1-10,13-14H,(H,19,20)(H,21,22)/q+1;/p-1
InChIKeyUPAYOWHZAHIRRV-UHFFFAOYSA-M
MW662.76 g/mol
LogP5.98
Rot. Bonds10

About 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium

2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium (PubChem CID 5351228) has the molecular formula C39H34O8S and a molecular weight of 662.76 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium
PubChem CID5351228
Molecular FormulaC39H34O8S
Molecular Weight662.76 g/mol
Exact Mass662.20
IUPAC Name2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2cc(C)ccc2C)cc1.O=C(OC(C(=O)[O-])C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C21H21S.C18H14O8/c1-16-10-13-20(14-11-16)22(19-7-5-4-6-8-19)21-15-17(2)9-12-18(21)3;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h4-15H,1-3H3;1-10,13-14H,(H,19,20)(H,21,22)/q+1;/p-1
InChIKeyUPAYOWHZAHIRRV-UHFFFAOYSA-M
XLogP5.98
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium?
The IUPAC name of 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium (CID 5351228) is 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium.
What is the SMILES notation for 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium?
The canonical SMILES for 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium is Cc1ccc([S+](c2ccccc2)c2cc(C)ccc2C)cc1.O=C(OC(C(=O)[O-])C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium?
The InChIKey is UPAYOWHZAHIRRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C18H14O8/c1-16-10-13-20(14-11-16)22(19-7-5-4-6-8-19)21-15-17(2)9-12-18(21)3;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h4-15H,1-3H3;1-10,13-14H,(H,19,20)(H,21,22)/q+1;/p-1.
What are the key properties of 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium?
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium has a molecular weight of 662.76 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium is sourced from PubChem (CID 5351228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).