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

C14H12N2O8S — CID 3044234

IUPAC1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene
SMILESCOc1cc([N+](=O)[O-])c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C14H12N2O8S/c1-23-12-7-11(16(19)20)14(8-13(12)24-2)25(21,22)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKeyXGPFQTNVZSOKEA-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.35
Rot. Bonds6

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

1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene (PubChem CID 3044234) has the molecular formula C14H12N2O8S and a molecular weight of 368.32 g/mol. Its IUPAC name is 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene
PubChem CID3044234
Molecular FormulaC14H12N2O8S
Molecular Weight368.32 g/mol
Exact Mass368.03
IUPAC Name1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene
SMILESCOc1cc([N+](=O)[O-])c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C14H12N2O8S/c1-23-12-7-11(16(19)20)14(8-13(12)24-2)25(21,22)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKeyXGPFQTNVZSOKEA-UHFFFAOYSA-N
XLogP2.35
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Benzene, 1,1'-thiobis(4,5-dimethoxy-2-nitro-
CID 633876
9-(3,4-Dimethoxyphenyl)-4-nitro-7lambda6,9lambda4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
CID 57400809
Benzene, 1-[(4-methoxyphenyl)sulfonyl]-2-nitro-
CID 361292
1-Methoxy-4-((4-nitrophenyl)sulfonyl)benzene
CID 12480670
Benzenamine, 2-((4-aminophenyl)sulfonyl)-4,5-dimethoxy-
CID 60315
Benzenesulfonamide, 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)-
CID 3044228
Benzene, 1,2-dimethoxy-4-nitro-5-((4-nitrophenyl)thio)-
CID 3044230
Benzenamine, 2-((4-aminophenyl)thio)-4,5-dimethoxy-
CID 3044231
1,2-Dimethoxy-4-nitro-5-(4-nitrobenzene-1-sulfinyl)benzene
CID 3044233
(4-Nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 2804182
4-Phenylthio-5-amino veratrole
CID 621535
Disulfide, bis(4,5-dimethoxy-2-nitrophenyl)
CID 94002

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene?
The IUPAC name of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene (CID 3044234) is 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene.
What is the SMILES notation for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene?
The canonical SMILES for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene is COc1cc([N+](=O)[O-])c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene?
The InChIKey is XGPFQTNVZSOKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O8S/c1-23-12-7-11(16(19)20)14(8-13(12)24-2)25(21,22)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)sulfonylbenzene?
1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene has a molecular weight of 368.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene is sourced from PubChem (CID 3044234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).