2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C14H12N2O7S — CID 163300315

IUPAC2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCS(=O)(=O)CCn1c(=O)c2cc3c(=O)n(CO)c(=O)c3cc2c1=O
InChIInChI=1S/C14H12N2O7S/c1-24(22,23)3-2-15-11(18)7-4-9-10(5-8(7)12(15)19)14(21)16(6-17)13(9)20/h4-5,17H,2-3,6H2,1H3
InChIKeyHTSGERAHSMLJMB-UHFFFAOYSA-N
MW352.32 g/mol
LogP-2.09
Rot. Bonds4

About 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 163300315) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID163300315
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCS(=O)(=O)CCn1c(=O)c2cc3c(=O)n(CO)c(=O)c3cc2c1=O
InChIInChI=1S/C14H12N2O7S/c1-24(22,23)3-2-15-11(18)7-4-9-10(5-8(7)12(15)19)14(21)16(6-17)13(9)20/h4-5,17H,2-3,6H2,1H3
InChIKeyHTSGERAHSMLJMB-UHFFFAOYSA-N
XLogP-2.09
TPSA132.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride
CID 3565578
2-[2-(2-fluorosulfonylethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethanesulfonyl fluoride;methanamine
CID 142006813
6,7-dichloro-3-(2-methylsulfonylethyl)-1H-quinazoline-2,4-dione
CID 167878821
2,6-bis[2-(3,4-dihydroxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;methylsulfonylmethane
CID 139144368
2,6-diethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 11054801
2-[2-(2-nitrooxyethyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]ethyl nitrate
CID 163300444
5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
CID 102274603
[1-(2-methylsulfonylethyl)pyrrol-2-yl]methanol
CID 66398455
methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate
CID 141498865
1-methyl-3-(2-methylsulfonylethyl)imidazol-2-one
CID 115773769
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
2-ethyl-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 12944395

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 163300315) is 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CS(=O)(=O)CCn1c(=O)c2cc3c(=O)n(CO)c(=O)c3cc2c1=O.
What is the InChIKey of 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is HTSGERAHSMLJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-24(22,23)3-2-15-11(18)7-4-9-10(5-8(7)12(15)19)14(21)16(6-17)13(9)20/h4-5,17H,2-3,6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 352.32 g/mol, XLogP of -2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(2-methylsulfonylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 163300315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).