3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one

C18H6N4O12S3 — CID 87164795

IUPAC3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one
SMILESO=c1sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2cc1S(=O)(=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C18H6N4O12S3/c23-17-13(3-7-1-9(19(25)26)5-11(21(29)30)15(7)35-17)37(33,34)14-4-8-2-10(20(27)28)6-12(22(31)32)16(8)36-18(14)24/h1-6H
InChIKeyMLFJEABBPMCHHY-UHFFFAOYSA-N
MW566.46 g/mol
LogP3.30
Rot. Bonds6

About 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one

3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one (PubChem CID 87164795) has the molecular formula C18H6N4O12S3 and a molecular weight of 566.46 g/mol. Its IUPAC name is 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one.

Molecular Properties

Compound Name3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one
PubChem CID87164795
Molecular FormulaC18H6N4O12S3
Molecular Weight566.46 g/mol
Exact Mass565.91
IUPAC Name3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one
SMILESO=c1sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2cc1S(=O)(=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C18H6N4O12S3/c23-17-13(3-7-1-9(19(25)26)5-11(21(29)30)15(7)35-17)37(33,34)14-4-8-2-10(20(27)28)6-12(22(31)32)16(8)36-18(14)24/h1-6H
InChIKeyMLFJEABBPMCHHY-UHFFFAOYSA-N
XLogP3.30
TPSA240.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one?
The IUPAC name of 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one (CID 87164795) is 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one.
What is the SMILES notation for 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one?
The canonical SMILES for 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one is O=c1sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2cc1S(=O)(=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O.
What is the InChIKey of 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one?
The InChIKey is MLFJEABBPMCHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6N4O12S3/c23-17-13(3-7-1-9(19(25)26)5-11(21(29)30)15(7)35-17)37(33,34)14-4-8-2-10(20(27)28)6-12(22(31)32)16(8)36-18(14)24/h1-6H.
What are the key properties of 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one?
3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one has a molecular weight of 566.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dinitro-2-oxothiochromen-3-yl)sulfonyl-6,8-dinitrothiochromen-2-one is sourced from PubChem (CID 87164795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).