2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene

C12H7N3O7S — CID 154146462

IUPAC2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene
SMILESO=[N+]([O-])c1cccc(S(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O7S/c16-13(17)8-2-1-3-10(6-8)23(22)12-5-4-9(14(18)19)7-11(12)15(20)21/h1-7H
InChIKeyGZQMDNYSMDQLDD-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.58
Rot. Bonds5

About 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene

2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene (PubChem CID 154146462) has the molecular formula C12H7N3O7S and a molecular weight of 337.27 g/mol. Its IUPAC name is 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene.

Molecular Properties

Compound Name2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene
PubChem CID154146462
Molecular FormulaC12H7N3O7S
Molecular Weight337.27 g/mol
Exact Mass337.00
IUPAC Name2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene
SMILESO=[N+]([O-])c1cccc(S(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O7S/c16-13(17)8-2-1-3-10(6-8)23(22)12-5-4-9(14(18)19)7-11(12)15(20)21/h1-7H
InChIKeyGZQMDNYSMDQLDD-UHFFFAOYSA-N
XLogP2.58
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(S)-(2,4-dinitrophenyl)sulfinyl]thiophene
CID 163423371
1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
CID 154099704
3-nitrobenzenesulfinyl chloride
CID 58597650
1-[(R)-difluoromethylsulfinyl]-3-nitrobenzene
CID 35581101
CID 174796132
CID 174796132
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
azane;2,4-dinitrophenol;hydrate
CID 174664401
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
1-methyl-3-nitrobenzene
CID 7422
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
oxiran-2-ylmethyl 3-nitrobenzenesulfinate
CID 142598067
1-methyl-3-nitrobenzene chloride
CID 20509973

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene?
The IUPAC name of 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene (CID 154146462) is 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene.
What is the SMILES notation for 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene?
The canonical SMILES for 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene is O=[N+]([O-])c1cccc(S(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene?
The InChIKey is GZQMDNYSMDQLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O7S/c16-13(17)8-2-1-3-10(6-8)23(22)12-5-4-9(14(18)19)7-11(12)15(20)21/h1-7H.
What are the key properties of 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene?
2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene has a molecular weight of 337.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-(3-nitrophenyl)sulfinylbenzene is sourced from PubChem (CID 154146462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).