[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

C31H26F4N2O15S2 — CID 143852329

IUPAC[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
SMILESCC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)OC(C)(C)CCC(C)(C)OC(=O)S)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C31H26F4N2O15S2/c1-12(38)48-23-19(32)21(34)24(22(35)20(23)33)54(46,47)52-37-27(43)15-10-13-14(11-16(15)28(37)44)26(42)36(25(13)41)51-18(40)7-6-17(39)49-30(2,3)8-9-31(4,5)50-29(45)53/h10-11H,6-9H2,1-5H3,(H,45,53)
InChIKeyJQCFOAZVHXVBMV-UHFFFAOYSA-N
MW806.67 g/mol
LogP1.89
Rot. Bonds13

About [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

[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 (PubChem CID 143852329) has the molecular formula C31H26F4N2O15S2 and a molecular weight of 806.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143852329
Molecular FormulaC31H26F4N2O15S2
Molecular Weight806.67 g/mol
Exact Mass806.07
IUPAC Name[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
SMILESCC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)OC(C)(C)CCC(C)(C)OC(=O)S)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C31H26F4N2O15S2/c1-12(38)48-23-19(32)21(34)24(22(35)20(23)33)54(46,47)52-37-27(43)15-10-13-14(11-16(15)28(37)44)26(42)36(25(13)41)51-18(40)7-6-17(39)49-30(2,3)8-9-31(4,5)50-29(45)53/h10-11H,6-9H2,1-5H3,(H,45,53)
InChIKeyJQCFOAZVHXVBMV-UHFFFAOYSA-N
XLogP1.89
TPSA226.71 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.67
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)OC(C)(C)CCC(C)(C)OC(=O)S)c(=O)c4cc3c2=O)c(F)c1F.
What is the InChIKey of [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?
The InChIKey is JQCFOAZVHXVBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N2O15S2/c1-12(38)48-23-19(32)21(34)24(22(35)20(23)33)54(46,47)52-37-27(43)15-10-13-14(11-16(15)28(37)44)26(42)36(25(13)41)51-18(40)7-6-17(39)49-30(2,3)8-9-31(4,5)50-29(45)53/h10-11H,6-9H2,1-5H3,(H,45,53).
What are the key properties of [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?
[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 has a molecular weight of 806.67 g/mol, XLogP of 1.89, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 143852329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).