(10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate

C29H24N4O20S4 — CID 160765639

IUPAC(10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)C2C3CC(C2C1=O)C1C(=O)N(OS(C)(=O)=O)C(=O)C31.CS(=O)(=O)On1c(=O)c2cc3cc4c(=O)n(OS(C)(=O)=O)c(=O)c4cc3cc2c1=O
InChIInChI=1S/C16H10N2O10S2.C13H14N2O10S2/c1-29(23,24)27-17-13(19)9-3-7-5-11-12(6-8(7)4-10(9)14(17)20)16(22)18(15(11)21)28-30(2,25)26;1-26(20,21)24-14-10(16)6-4-3-5(7(6)11(14)17)9-8(4)12(18)15(13(9)19)25-27(2,22)23/h3-6H,1-2H3;4-9H,3H2,1-2H3
InChIKeyRYQNPWXGCFLSIE-UHFFFAOYSA-N
MW876.79 g/mol
LogP-4.54
Rot. Bonds8

About (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate

(10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate (PubChem CID 160765639) has the molecular formula C29H24N4O20S4 and a molecular weight of 876.79 g/mol. Its IUPAC name is (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate.

Molecular Properties

Compound Name(10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate
PubChem CID160765639
Molecular FormulaC29H24N4O20S4
Molecular Weight876.79 g/mol
Exact Mass875.99
IUPAC Name(10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)C2C3CC(C2C1=O)C1C(=O)N(OS(C)(=O)=O)C(=O)C31.CS(=O)(=O)On1c(=O)c2cc3cc4c(=O)n(OS(C)(=O)=O)c(=O)c4cc3cc2c1=O
InChIInChI=1S/C16H10N2O10S2.C13H14N2O10S2/c1-29(23,24)27-17-13(19)9-3-7-5-11-12(6-8(7)4-10(9)14(17)20)16(22)18(15(11)21)28-30(2,25)26;1-26(20,21)24-14-10(16)6-4-3-5(7(6)11(14)17)9-8(4)12(18)15(13(9)19)25-27(2,22)23/h3-6H,1-2H3;4-9H,3H2,1-2H3
InChIKeyRYQNPWXGCFLSIE-UHFFFAOYSA-N
XLogP-4.54
TPSA326.38 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.79
LogP ≤ 5-4.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate?
The IUPAC name of (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate (CID 160765639) is (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate.
What is the SMILES notation for (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate?
The canonical SMILES for (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate is CS(=O)(=O)ON1C(=O)C2C3CC(C2C1=O)C1C(=O)N(OS(C)(=O)=O)C(=O)C31.CS(=O)(=O)On1c(=O)c2cc3cc4c(=O)n(OS(C)(=O)=O)c(=O)c4cc3cc2c1=O.
What is the InChIKey of (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate?
The InChIKey is RYQNPWXGCFLSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O10S2.C13H14N2O10S2/c1-29(23,24)27-17-13(19)9-3-7-5-11-12(6-8(7)4-10(9)14(17)20)16(22)18(15(11)21)28-30(2,25)26;1-26(20,21)24-14-10(16)6-4-3-5(7(6)11(14)17)9-8(4)12(18)15(13(9)19)25-27(2,22)23/h3-6H,1-2H3;4-9H,3H2,1-2H3.
What are the key properties of (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate?
(10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate has a molecular weight of 876.79 g/mol, XLogP of -4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methylsulfonyloxy-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecan-4-yl) methanesulfonate;(7-methylsulfonyloxy-1,3,6,8-tetraoxoisoindolo[5,6-f]isoindol-2-yl) methanesulfonate is sourced from PubChem (CID 160765639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).