2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate

C60H36N4O28S4 — CID 158706192

IUPAC2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate
SMILESO=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)ON3C(=O)c4ccc(CO)cc4C3=O)cc2)cc1.O=COc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(Oc3ccc(S(=O)(=O)ON4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C30H16N2O15S2.C30H20N2O13S2/c33-15-44-19-6-12-23-25(14-19)29(37)32(27(23)35)47-49(42,43)21-9-4-18(5-10-21)45-17-2-7-20(8-3-17)48(40,41)46-31-26(34)22-11-1-16(30(38)39)13-24(22)28(31)36;33-15-17-1-11-23-25(13-17)29(37)31(27(23)35)44-46(39,40)21-7-3-19(4-8-21)43-20-5-9-22(10-6-20)47(41,42)45-32-28(36)24-12-2-18(16-34)14-26(24)30(32)38/h1-15H,(H,38,39);1-14,33-34H,15-16H2
InChIKeyIIDJRNUXNFWWKI-UHFFFAOYSA-N
MW1389.22 g/mol
LogP4.84
Rot. Bonds21

About 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate

2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate (PubChem CID 158706192) has the molecular formula C60H36N4O28S4 and a molecular weight of 1389.22 g/mol. Its IUPAC name is 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate.

Molecular Properties

Compound Name2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate
PubChem CID158706192
Molecular FormulaC60H36N4O28S4
Molecular Weight1389.22 g/mol
Exact Mass1388.04
IUPAC Name2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate
SMILESO=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)ON3C(=O)c4ccc(CO)cc4C3=O)cc2)cc1.O=COc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(Oc3ccc(S(=O)(=O)ON4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O
InChIInChI=1S/C30H16N2O15S2.C30H20N2O13S2/c33-15-44-19-6-12-23-25(14-19)29(37)32(27(23)35)47-49(42,43)21-9-4-18(5-10-21)45-17-2-7-20(8-3-17)48(40,41)46-31-26(34)22-11-1-16(30(38)39)13-24(22)28(31)36;33-15-17-1-11-23-25(13-17)29(37)31(27(23)35)44-46(39,40)21-7-3-19(4-8-21)43-20-5-9-22(10-6-20)47(41,42)45-32-28(36)24-12-2-18(16-34)14-26(24)30(32)38/h1-15H,(H,38,39);1-14,33-34H,15-16H2
InChIKeyIIDJRNUXNFWWKI-UHFFFAOYSA-N
XLogP4.84
TPSA445.52 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.22
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate with MolForge

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Related Compounds

2-(2,2-Difluoro-3-hydroxypropyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 2,2-difluoro-3-hydroxypropane-1-sulfonate
CID 158717365
1,1-Difluoro-2-hydroxyethanesulfonyl chloride;2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate
CID 160016559
[5-[4-[2-[4-[2-(1,1-Difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;2-hydroxy-5-[4-[2-[4-(2-hydroxy-1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 161393180
[4-[4-(1,1-Difluoro-2-hydroxyethyl)sulfonyloxyphenyl]sulfanylphenyl] 1,1-difluoropropane-1-sulfonate;2-(2,2-difluoro-3-hydroxypropoxy)-5-(hydroxymethyl)isoindole-1,3-dione;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate;[4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfanylphenyl] 4-hydroxybenzenesulfonate;[2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate
CID 161893817
(5-Methoxy-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate;2-(4-methylphenyl)sulfinylperoxy-1,3-dioxoisoindole-5-carboxylic acid;5-methyl-2-propoxyisoindole-1,3-dione
CID 53657644
(6-Hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate
CID 58282172
2-[4-[4-(5-Formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
CID 58288737
[5-(Hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate
CID 58288740
[5-[4-[2-[4-[2-[4-(Hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate
CID 58288792
[5-[4-[2-[4-[2-(4-Hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
CID 58288799
2-[4-[4-(5-Carboxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
CID 88933476
(1,3-Dioxo-2-benzofuran-5-yl) formate;(2-hydroxy-1,3-dioxoisoindol-5-yl) formate;bis(2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindole-5-carboxylic acid)
CID 157336916

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate?
The IUPAC name of 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate (CID 158706192) is 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate.
What is the SMILES notation for 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate?
The canonical SMILES for 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate is O=C1c2ccc(CO)cc2C(=O)N1OS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)ON3C(=O)c4ccc(CO)cc4C3=O)cc2)cc1.O=COc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc(Oc3ccc(S(=O)(=O)ON4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O.
What is the InChIKey of 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate?
The InChIKey is IIDJRNUXNFWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2O15S2.C30H20N2O13S2/c33-15-44-19-6-12-23-25(14-19)29(37)32(27(23)35)47-49(42,43)21-9-4-18(5-10-21)45-17-2-7-20(8-3-17)48(40,41)46-31-26(34)22-11-1-16(30(38)39)13-24(22)28(31)36;33-15-17-1-11-23-25(13-17)29(37)31(27(23)35)44-46(39,40)21-7-3-19(4-8-21)43-20-5-9-22(10-6-20)47(41,42)45-32-28(36)24-12-2-18(16-34)14-26(24)30(32)38/h1-15H,(H,38,39);1-14,33-34H,15-16H2.
What are the key properties of 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate?
2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate has a molecular weight of 1389.22 g/mol, XLogP of 4.84, 21 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-formyloxy-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]phenyl]sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid;[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl] 4-[4-[5-(hydroxymethyl)-1,3-dioxoisoindol-2-yl]oxysulfonylphenoxy]benzenesulfonate is sourced from PubChem (CID 158706192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).