3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid

C16H12N2O8S2 — CID 59651291

IUPAC3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
SMILESO=C1c2cc(SOOO)ccc2NC1C1Nc2ccc(S(=O)(=O)O)cc2C1=O
InChIInChI=1S/C16H12N2O8S2/c19-15-9-5-7(27-26-25-21)1-3-11(9)17-13(15)14-16(20)10-6-8(28(22,23)24)2-4-12(10)18-14/h1-6,13-14,17-18,21H,(H,22,23,24)
InChIKeyRRTSXUSVNMWRBD-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.02
Rot. Bonds5

About 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid

3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid (PubChem CID 59651291) has the molecular formula C16H12N2O8S2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid.

Molecular Properties

Compound Name3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
PubChem CID59651291
Molecular FormulaC16H12N2O8S2
Molecular Weight424.41 g/mol
Exact Mass424.00
IUPAC Name3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
SMILESO=C1c2cc(SOOO)ccc2NC1C1Nc2ccc(S(=O)(=O)O)cc2C1=O
InChIInChI=1S/C16H12N2O8S2/c19-15-9-5-7(27-26-25-21)1-3-11(9)17-13(15)14-16(20)10-6-8(28(22,23)24)2-4-12(10)18-14/h1-6,13-14,17-18,21H,(H,22,23,24)
InChIKeyRRTSXUSVNMWRBD-UHFFFAOYSA-N
XLogP2.02
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid?
The IUPAC name of 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid (CID 59651291) is 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid.
What is the SMILES notation for 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid?
The canonical SMILES for 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid is O=C1c2cc(SOOO)ccc2NC1C1Nc2ccc(S(=O)(=O)O)cc2C1=O.
What is the InChIKey of 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid?
The InChIKey is RRTSXUSVNMWRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O8S2/c19-15-9-5-7(27-26-25-21)1-3-11(9)17-13(15)14-16(20)10-6-8(28(22,23)24)2-4-12(10)18-14/h1-6,13-14,17-18,21H,(H,22,23,24).
What are the key properties of 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid?
3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid has a molecular weight of 424.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid is sourced from PubChem (CID 59651291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).