2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane

C30H32N2O12S2 — CID 139144368

IUPAC2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane
SMILESCS(C)(=O)=O.CS(C)(=O)=O.O=c1c2cc3c(=O)n(CCc4ccc(O)c(O)c4)c(=O)c3cc2c(=O)n1CCc1ccc(O)c(O)c1
InChIInChI=1S/C26H20N2O8.2C2H6O2S/c29-19-3-1-13(9-21(19)31)5-7-27-23(33)15-11-17-18(12-16(15)24(27)34)26(36)28(25(17)35)8-6-14-2-4-20(30)22(32)10-14;2*1-5(2,3)4/h1-4,9-12,29-32H,5-8H2;2*1-2H3
InChIKeyWDWYQFGVVVHTLQ-UHFFFAOYSA-N
MW676.72 g/mol
LogP0.54
Rot. Bonds6

About 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane

2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane (PubChem CID 139144368) has the molecular formula C30H32N2O12S2 and a molecular weight of 676.72 g/mol. Its IUPAC name is 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane.

Molecular Properties

Compound Name2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane
PubChem CID139144368
Molecular FormulaC30H32N2O12S2
Molecular Weight676.72 g/mol
Exact Mass676.14
IUPAC Name2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane
SMILESCS(C)(=O)=O.CS(C)(=O)=O.O=c1c2cc3c(=O)n(CCc4ccc(O)c(O)c4)c(=O)c3cc2c(=O)n1CCc1ccc(O)c(O)c1
InChIInChI=1S/C26H20N2O8.2C2H6O2S/c29-19-3-1-13(9-21(19)31)5-7-27-23(33)15-11-17-18(12-16(15)24(27)34)26(36)28(25(17)35)8-6-14-2-4-20(30)22(32)10-14;2*1-5(2,3)4/h1-4,9-12,29-32H,5-8H2;2*1-2H3
InChIKeyWDWYQFGVVVHTLQ-UHFFFAOYSA-N
XLogP0.54
TPSA227.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127252797
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
4-[2-(aziridin-1-yl)ethyl]benzene-1,2-diol
CID 57253263
4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151448807
N-[5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyphenyl]-N-propan-2-ylmethanesulfonamide
CID 11588666
1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dihydroxybenzo[e]indole-7,8-dione
CID 136679493
3-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 2726660
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739
2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888159
2,3,8,9-tetrahydroxy-5-(3-phenylpropyl)phenanthridin-6-one
CID 54368599
fluoro-methyl-tritio-λ3-iodane;4-[2-(methylamino)ethyl]benzene-1,2-diol
CID 158050846
2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine
CID 142006813

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane?
The IUPAC name of 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane (CID 139144368) is 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane.
What is the SMILES notation for 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane?
The canonical SMILES for 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane is CS(C)(=O)=O.CS(C)(=O)=O.O=c1c2cc3c(=O)n(CCc4ccc(O)c(O)c4)c(=O)c3cc2c(=O)n1CCc1ccc(O)c(O)c1.
What is the InChIKey of 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane?
The InChIKey is WDWYQFGVVVHTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O8.2C2H6O2S/c29-19-3-1-13(9-21(19)31)5-7-27-23(33)15-11-17-18(12-16(15)24(27)34)26(36)28(25(17)35)8-6-14-2-4-20(30)22(32)10-14;2*1-5(2,3)4/h1-4,9-12,29-32H,5-8H2;2*1-2H3.
What are the key properties of 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane?
2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane has a molecular weight of 676.72 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane is sourced from PubChem (CID 139144368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).