1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene

C14H12N2O7S — CID 3044233

IUPAC1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene
SMILESCOc1cc([N+](=O)[O-])c(S(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C14H12N2O7S/c1-22-12-7-11(16(19)20)14(8-13(12)23-2)24(21)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKeyQRZSIKJDWCFATN-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.69
Rot. Bonds6

About 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene

1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene (PubChem CID 3044233) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene
PubChem CID3044233
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene
SMILESCOc1cc([N+](=O)[O-])c(S(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C14H12N2O7S/c1-22-12-7-11(16(19)20)14(8-13(12)23-2)24(21)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKeyQRZSIKJDWCFATN-UHFFFAOYSA-N
XLogP2.69
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene?
The IUPAC name of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene (CID 3044233) is 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene.
What is the SMILES notation for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene?
The canonical SMILES for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene is COc1cc([N+](=O)[O-])c(S(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene?
The InChIKey is QRZSIKJDWCFATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-22-12-7-11(16(19)20)14(8-13(12)23-2)24(21)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3.
What are the key properties of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene?
1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene has a molecular weight of 352.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene is sourced from PubChem (CID 3044233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).