disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate

C16H6N2Na2O8S2 — CID 172846316

IUPACdisodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate
SMILESO=C1C(C2=Nc3ccc(S(=O)(=O)[O-])cc3C2=O)=Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]
InChIInChI=1S/C16H8N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyXLWNBYUGNMTGDZ-UHFFFAOYSA-L
MW464.34 g/mol
LogP-5.26
Rot. Bonds3

About disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate

disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate (PubChem CID 172846316) has the molecular formula C16H6N2Na2O8S2 and a molecular weight of 464.34 g/mol. Its IUPAC name is disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate.

Molecular Properties

Compound Namedisodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate
PubChem CID172846316
Molecular FormulaC16H6N2Na2O8S2
Molecular Weight464.34 g/mol
Exact Mass463.94
IUPAC Namedisodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate
SMILESO=C1C(C2=Nc3ccc(S(=O)(=O)[O-])cc3C2=O)=Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]
InChIInChI=1S/C16H8N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyXLWNBYUGNMTGDZ-UHFFFAOYSA-L
XLogP-5.26
TPSA173.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 5-5.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
CID 4019563
9,10-dioxoanthracene-2,7-disulfonate
CID 3731589
2-(3-oxoindol-2-yl)indol-3-one
CID 11858820
disodium;9H-fluorene-2,7-disulfonate
CID 21178460
3-hydroxy-2-(3-oxo-5-sulfoindol-2-yl)-7-sulfanyl-1H-indole-5-sulfonic acid
CID 146368243
sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate
CID 172838674
disodium;2-(4-sulfonato-2-pyridinyl)pyridine-4-sulfonate
CID 102303029
2-(3-hydroxy-5-sulfanylidene-1,4-dihydroindol-2-yl)-3-oxoindole-5-sulfonic acid
CID 175027656
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
disodium;7-oxido-8-sulfonaphthalene-2-sulfonate
CID 101310169
disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate
CID 44784328

Frequently Asked Questions

What is the IUPAC name of disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate?
The IUPAC name of disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate (CID 172846316) is disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate.
What is the SMILES notation for disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate?
The canonical SMILES for disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate is O=C1C(C2=Nc3ccc(S(=O)(=O)[O-])cc3C2=O)=Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].
What is the InChIKey of disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate?
The InChIKey is XLWNBYUGNMTGDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H8N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate?
disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate has a molecular weight of 464.34 g/mol, XLogP of -5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-oxo-2-(3-oxo-5-sulfonatoindol-2-yl)indole-5-sulfonate is sourced from PubChem (CID 172846316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).