[4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate

C24H10Cl2F4N2O13S — CID 58282160

IUPAC[4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate
SMILESO=C(Cl)CCC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)Cl)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C24H10Cl2F4N2O13S/c25-11(33)1-3-13(35)43-19-15(27)17(29)20(18(30)16(19)28)46(41,42)45-32-23(39)9-5-7-8(6-10(9)24(32)40)22(38)31(21(7)37)44-14(36)4-2-12(26)34/h5-6H,1-4H2
InChIKeyUEZZJQBPZKKSBW-UHFFFAOYSA-N
MW713.31 g/mol
LogP0.24
Rot. Bonds11

About [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate

[4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate (PubChem CID 58282160) has the molecular formula C24H10Cl2F4N2O13S and a molecular weight of 713.31 g/mol. Its IUPAC name is [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Name[4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate
PubChem CID58282160
Molecular FormulaC24H10Cl2F4N2O13S
Molecular Weight713.31 g/mol
Exact Mass711.92
IUPAC Name[4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate
SMILESO=C(Cl)CCC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)Cl)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C24H10Cl2F4N2O13S/c25-11(33)1-3-13(35)43-19-15(27)17(29)20(18(30)16(19)28)46(41,42)45-32-23(39)9-5-7-8(6-10(9)24(32)40)22(38)31(21(7)37)44-14(36)4-2-12(26)34/h5-6H,1-4H2
InChIKeyUEZZJQBPZKKSBW-UHFFFAOYSA-N
XLogP0.24
TPSA208.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.31
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate with MolForge

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Related Compounds

4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate
CID 58282120
[4-[6-[4-(2,5-Dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate
CID 58282136
1-O-[2,5-dimethyl-5-(2-methylpropanoyloxy)hexan-2-yl] 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate
CID 58282153
[2-[4-(4-Chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate
CID 58282184
[1,3,5,7-Tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 87734906
1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate
CID 88934574
[4-[6-(4-Chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfinyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate
CID 143852319
[5-[4-[2-(4-acetyloxy-2,3,5,6-tetrafluorophenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]oxy-4-oxobutanoyl]oxy-2,5-dimethylhexan-2-yl]oxymethanethioic S-acid
CID 143852329
[4-[1,3-Dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate
CID 170532230

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate?
The IUPAC name of [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate (CID 58282160) is [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate.
What is the SMILES notation for [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate?
The canonical SMILES for [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate is O=C(Cl)CCC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)Cl)c(=O)c4cc3c2=O)c(F)c1F.
What is the InChIKey of [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate?
The InChIKey is UEZZJQBPZKKSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Cl2F4N2O13S/c25-11(33)1-3-13(35)43-19-15(27)17(29)20(18(30)16(19)28)46(41,42)45-32-23(39)9-5-7-8(6-10(9)24(32)40)22(38)31(21(7)37)44-14(36)4-2-12(26)34/h5-6H,1-4H2.
What are the key properties of [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate?
[4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate has a molecular weight of 713.31 g/mol, XLogP of 0.24, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate is sourced from PubChem (CID 58282160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).