2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid

C26H18O14S — CID 153445040

IUPAC2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid
SMILESO=C(O)CC(SCCC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)OC(=O)c1ccc2c(c1)C(=O)OC2=O)C(=O)O
InChIInChI=1S/C26H18O14S/c27-19(28)9-18(20(29)30)41-6-5-13(38-22(32)12-2-4-15-17(8-12)26(36)40-24(15)34)10-37-21(31)11-1-3-14-16(7-11)25(35)39-23(14)33/h1-4,7-8,13,18H,5-6,9-10H2,(H,27,28)(H,29,30)
InChIKeyDSLBTUOKJOCUMB-UHFFFAOYSA-N
MW586.48 g/mol
LogP1.74
Rot. Bonds12

About 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid

2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid (PubChem CID 153445040) has the molecular formula C26H18O14S and a molecular weight of 586.48 g/mol. Its IUPAC name is 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid
PubChem CID153445040
Molecular FormulaC26H18O14S
Molecular Weight586.48 g/mol
Exact Mass586.04
IUPAC Name2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid
SMILESO=C(O)CC(SCCC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)OC(=O)c1ccc2c(c1)C(=O)OC2=O)C(=O)O
InChIInChI=1S/C26H18O14S/c27-19(28)9-18(20(29)30)41-6-5-13(38-22(32)12-2-4-15-17(8-12)26(36)40-24(15)34)10-37-21(31)11-1-3-14-16(7-11)25(35)39-23(14)33/h1-4,7-8,13,18H,5-6,9-10H2,(H,27,28)(H,29,30)
InChIKeyDSLBTUOKJOCUMB-UHFFFAOYSA-N
XLogP1.74
TPSA213.94 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid?
The IUPAC name of 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid (CID 153445040) is 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid.
What is the SMILES notation for 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid?
The canonical SMILES for 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid is O=C(O)CC(SCCC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)OC(=O)c1ccc2c(c1)C(=O)OC2=O)C(=O)O.
What is the InChIKey of 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid?
The InChIKey is DSLBTUOKJOCUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O14S/c27-19(28)9-18(20(29)30)41-6-5-13(38-22(32)12-2-4-15-17(8-12)26(36)40-24(15)34)10-37-21(31)11-1-3-14-16(7-11)25(35)39-23(14)33/h1-4,7-8,13,18H,5-6,9-10H2,(H,27,28)(H,29,30).
What are the key properties of 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid?
2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid has a molecular weight of 586.48 g/mol, XLogP of 1.74, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis[(1,3-dioxo-2-benzofuran-5-carbonyl)oxy]butylsulfanyl]butanedioic acid is sourced from PubChem (CID 153445040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).