[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

C24H10Cl2F4N2O12S — CID 143852319

IUPAC[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
SMILESO=C(Cl)CCC(=O)Oc1c(F)c(F)c(S(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)Cl)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C24H10Cl2F4N2O12S/c25-11(33)1-3-13(35)42-19-15(27)17(29)20(18(30)16(19)28)45(41)44-32-23(39)9-5-7-8(6-10(9)24(32)40)22(38)31(21(7)37)43-14(36)4-2-12(26)34/h5-6H,1-4H2
InChIKeyLQLIYLMARARWEI-UHFFFAOYSA-N
MW697.31 g/mol
LogP0.57
Rot. Bonds11

About [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

[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 (PubChem CID 143852319) has the molecular formula C24H10Cl2F4N2O12S and a molecular weight of 697.31 g/mol. Its IUPAC name is [4-[6-(4-chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfinyl-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]oxysulfinyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate
PubChem CID143852319
Molecular FormulaC24H10Cl2F4N2O12S
Molecular Weight697.31 g/mol
Exact Mass695.93
IUPAC Name[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
SMILESO=C(Cl)CCC(=O)Oc1c(F)c(F)c(S(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)Cl)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C24H10Cl2F4N2O12S/c25-11(33)1-3-13(35)42-19-15(27)17(29)20(18(30)16(19)28)45(41)44-32-23(39)9-5-7-8(6-10(9)24(32)40)22(38)31(21(7)37)43-14(36)4-2-12(26)34/h5-6H,1-4H2
InChIKeyLQLIYLMARARWEI-UHFFFAOYSA-N
XLogP0.57
TPSA191.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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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]oxysulfinyl-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]oxysulfinyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate (CID 143852319) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(Cl)CCC(=O)Oc1c(F)c(F)c(S(=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]oxysulfinyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate?
The InChIKey is LQLIYLMARARWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Cl2F4N2O12S/c25-11(33)1-3-13(35)42-19-15(27)17(29)20(18(30)16(19)28)45(41)44-32-23(39)9-5-7-8(6-10(9)24(32)40)22(38)31(21(7)37)43-14(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]oxysulfinyl-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]oxysulfinyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate has a molecular weight of 697.31 g/mol, XLogP of 0.57, 11 rotatable bonds, 0 hydrogen bond donors, and 14 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]oxysulfinyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate is sourced from PubChem (CID 143852319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).