1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene

C20H16N2O10S2 — CID 15808495

IUPAC1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene
SMILESCOc1ccc(S(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H16N2O10S2/c1-31-14-3-7-16(8-4-14)33(27,28)19-12-13(21(23)24)11-18(22(25)26)20(19)34(29,30)17-9-5-15(32-2)6-10-17/h3-12H,1-2H3
InChIKeyTWTNODSENBEMLS-UHFFFAOYSA-N
MW508.49 g/mol
LogP3.19
Rot. Bonds8

About 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene

1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene (PubChem CID 15808495) has the molecular formula C20H16N2O10S2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene.

Molecular Properties

Compound Name1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene
PubChem CID15808495
Molecular FormulaC20H16N2O10S2
Molecular Weight508.49 g/mol
Exact Mass508.02
IUPAC Name1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene
SMILESCOc1ccc(S(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H16N2O10S2/c1-31-14-3-7-16(8-4-14)33(27,28)19-12-13(21(23)24)11-18(22(25)26)20(19)34(29,30)17-9-5-15(32-2)6-10-17/h3-12H,1-2H3
InChIKeyTWTNODSENBEMLS-UHFFFAOYSA-N
XLogP3.19
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
CID 91532312
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
CID 154881687
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene?
The IUPAC name of 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene (CID 15808495) is 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene.
What is the SMILES notation for 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene?
The canonical SMILES for 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene is COc1ccc(S(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene?
The InChIKey is TWTNODSENBEMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O10S2/c1-31-14-3-7-16(8-4-14)33(27,28)19-12-13(21(23)24)11-18(22(25)26)20(19)34(29,30)17-9-5-15(32-2)6-10-17/h3-12H,1-2H3.
What are the key properties of 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene?
1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene has a molecular weight of 508.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene is sourced from PubChem (CID 15808495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).