6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one

C18H8N2O8S3 — CID 87164764

IUPAC6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one
SMILESO=c1sc2ccc([N+](=O)[O-])cc2cc1S(=O)(=O)c1cc2cc([N+](=O)[O-])ccc2sc1=O
InChIInChI=1S/C18H8N2O8S3/c21-17-15(7-9-5-11(19(23)24)1-3-13(9)29-17)31(27,28)16-8-10-6-12(20(25)26)2-4-14(10)30-18(16)22/h1-8H
InChIKeyRUMJCOXXEOWHHW-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.49
Rot. Bonds4

About 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one

6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one (PubChem CID 87164764) has the molecular formula C18H8N2O8S3 and a molecular weight of 476.47 g/mol. Its IUPAC name is 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one.

Molecular Properties

Compound Name6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one
PubChem CID87164764
Molecular FormulaC18H8N2O8S3
Molecular Weight476.47 g/mol
Exact Mass475.94
IUPAC Name6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one
SMILESO=c1sc2ccc([N+](=O)[O-])cc2cc1S(=O)(=O)c1cc2cc([N+](=O)[O-])ccc2sc1=O
InChIInChI=1S/C18H8N2O8S3/c21-17-15(7-9-5-11(19(23)24)1-3-13(9)29-17)31(27,28)16-8-10-6-12(20(25)26)2-4-14(10)30-18(16)22/h1-8H
InChIKeyRUMJCOXXEOWHHW-UHFFFAOYSA-N
XLogP3.49
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one?
The IUPAC name of 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one (CID 87164764) is 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one.
What is the SMILES notation for 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one?
The canonical SMILES for 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one is O=c1sc2ccc([N+](=O)[O-])cc2cc1S(=O)(=O)c1cc2cc([N+](=O)[O-])ccc2sc1=O.
What is the InChIKey of 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one?
The InChIKey is RUMJCOXXEOWHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N2O8S3/c21-17-15(7-9-5-11(19(23)24)1-3-13(9)29-17)31(27,28)16-8-10-6-12(20(25)26)2-4-14(10)30-18(16)22/h1-8H.
What are the key properties of 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one?
6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one has a molecular weight of 476.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one is sourced from PubChem (CID 87164764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).