3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one

C15H8N2O7S — CID 54686419

IUPAC3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H8N2O7S/c18-13-9-3-1-2-4-11(9)24-15(19)14(13)25-12-6-5-8(16(20)21)7-10(12)17(22)23/h1-7,18H
InChIKeyLRCRURZYBBNMMW-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.47
Rot. Bonds4

About 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one

3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one (PubChem CID 54686419) has the molecular formula C15H8N2O7S and a molecular weight of 360.30 g/mol. Its IUPAC name is 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one
PubChem CID54686419
Molecular FormulaC15H8N2O7S
Molecular Weight360.30 g/mol
Exact Mass360.01
IUPAC Name3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H8N2O7S/c18-13-9-3-1-2-4-11(9)24-15(19)14(13)25-12-6-5-8(16(20)21)7-10(12)17(22)23/h1-7,18H
InChIKeyLRCRURZYBBNMMW-UHFFFAOYSA-N
XLogP3.47
TPSA136.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one?
The IUPAC name of 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one (CID 54686419) is 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one.
What is the SMILES notation for 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one?
The canonical SMILES for 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one?
The InChIKey is LRCRURZYBBNMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O7S/c18-13-9-3-1-2-4-11(9)24-15(19)14(13)25-12-6-5-8(16(20)21)7-10(12)17(22)23/h1-7,18H.
What are the key properties of 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one?
3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one has a molecular weight of 360.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenyl)sulfanyl-4-hydroxychromen-2-one is sourced from PubChem (CID 54686419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).