3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one

C19H8N4O14S4 — CID 87164860

IUPAC3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one
SMILESO=c1sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2cc1S(=O)(=O)CS(=O)(=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C19H8N4O14S4/c24-18-14(3-8-1-10(20(26)27)5-12(22(30)31)16(8)38-18)40(34,35)7-41(36,37)15-4-9-2-11(21(28)29)6-13(23(32)33)17(9)39-19(15)25/h1-6H,7H2
InChIKeyDJYWYYUCIXLFAI-UHFFFAOYSA-N
MW644.56 g/mol
LogP2.67
Rot. Bonds8

About 3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one

3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one (PubChem CID 87164860) has the molecular formula C19H8N4O14S4 and a molecular weight of 644.56 g/mol. Its IUPAC name is 3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one.

Molecular Properties

Compound Name3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one
PubChem CID87164860
Molecular FormulaC19H8N4O14S4
Molecular Weight644.56 g/mol
Exact Mass643.89
IUPAC Name3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one
SMILESO=c1sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2cc1S(=O)(=O)CS(=O)(=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C19H8N4O14S4/c24-18-14(3-8-1-10(20(26)27)5-12(22(30)31)16(8)38-18)40(34,35)7-41(36,37)15-4-9-2-11(21(28)29)6-13(23(32)33)17(9)39-19(15)25/h1-6H,7H2
InChIKeyDJYWYYUCIXLFAI-UHFFFAOYSA-N
XLogP2.67
TPSA274.98 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one?
The IUPAC name of 3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one (CID 87164860) is 3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one.
What is the SMILES notation for 3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one?
The canonical SMILES for 3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one is O=c1sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2cc1S(=O)(=O)CS(=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)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one?
The InChIKey is DJYWYYUCIXLFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8N4O14S4/c24-18-14(3-8-1-10(20(26)27)5-12(22(30)31)16(8)38-18)40(34,35)7-41(36,37)15-4-9-2-11(21(28)29)6-13(23(32)33)17(9)39-19(15)25/h1-6H,7H2.
What are the key properties of 3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one?
3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one has a molecular weight of 644.56 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,8-dinitro-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]-6,8-dinitrothiochromen-2-one is sourced from PubChem (CID 87164860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).