(2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate

C26H36N2O10S2 — CID 87734821

IUPAC(2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)CCCCCCCC)c(=O)c3cc2c1=O
InChIInChI=1S/C26H36N2O10S2/c1-3-5-7-9-11-13-15-39(33,34)37-27-23(29)19-17-21-22(18-20(19)24(27)30)26(32)28(25(21)31)38-40(35,36)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyMUIPMGNJAMPMAU-UHFFFAOYSA-N
MW600.71 g/mol
LogP2.15
Rot. Bonds18

About (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate

(2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate (PubChem CID 87734821) has the molecular formula C26H36N2O10S2 and a molecular weight of 600.71 g/mol. Its IUPAC name is (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate.

Molecular Properties

Compound Name(2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate
PubChem CID87734821
Molecular FormulaC26H36N2O10S2
Molecular Weight600.71 g/mol
Exact Mass600.18
IUPAC Name(2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)CCCCCCCC)c(=O)c3cc2c1=O
InChIInChI=1S/C26H36N2O10S2/c1-3-5-7-9-11-13-15-39(33,34)37-27-23(29)19-17-21-22(18-20(19)24(27)30)26(32)28(25(21)31)38-40(35,36)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyMUIPMGNJAMPMAU-UHFFFAOYSA-N
XLogP2.15
TPSA164.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) pentane-1-sulfonate
CID 88740018
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
hydroxymethyl heptane-1-sulfonate
CID 174685391
imidazol-1-yl dodecane-1-sulfonate
CID 174858383
[2-[(E)-2-(3,5-dichloro-4-hexoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] propane-1-sulfonate
CID 19100003
ethyl dodecane-1-sulfonate
CID 91372072
phosphanyl tetradecane-1-sulfonate
CID 139601424
ethyl decane-1-sulfonate
CID 22672297
ethyl nonane-1-sulfonate
CID 152681372
lithium octane-1-sulfonoperoxoate
CID 158949826
naphthalen-1-yl pentadecane-1-sulfonate
CID 87678108
[5-(2-butylsulfonyloxy-1,3-dioxoisoindol-5-yl)oxy-1,3-dioxoisoindol-2-yl] butane-1-sulfonate
CID 87581879

Frequently Asked Questions

What is the IUPAC name of (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate?
The IUPAC name of (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate (CID 87734821) is (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate.
What is the SMILES notation for (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate?
The canonical SMILES for (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate is CCCCCCCCS(=O)(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)CCCCCCCC)c(=O)c3cc2c1=O.
What is the InChIKey of (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate?
The InChIKey is MUIPMGNJAMPMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O10S2/c1-3-5-7-9-11-13-15-39(33,34)37-27-23(29)19-17-21-22(18-20(19)24(27)30)26(32)28(25(21)31)38-40(35,36)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate?
(2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate has a molecular weight of 600.71 g/mol, XLogP of 2.15, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octylsulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl) octane-1-sulfonate is sourced from PubChem (CID 87734821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).