1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene

C20H17NO7S2 — CID 163812551

IUPAC1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene
SMILESCOC(c1ccc([N+](=O)[O-])cc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO7S2/c1-28-20(16-12-14-17(15-13-16)21(22)23,29(24,25)18-8-4-2-5-9-18)30(26,27)19-10-6-3-7-11-19/h2-15H,1H3
InChIKeyNONSGVPGGAZQDQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.30
Rot. Bonds7

About 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene

1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene (PubChem CID 163812551) has the molecular formula C20H17NO7S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene
PubChem CID163812551
Molecular FormulaC20H17NO7S2
Molecular Weight447.49 g/mol
Exact Mass447.04
IUPAC Name1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene
SMILESCOC(c1ccc([N+](=O)[O-])cc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO7S2/c1-28-20(16-12-14-17(15-13-16)21(22)23,29(24,25)18-8-4-2-5-9-18)30(26,27)19-10-6-3-7-11-19/h2-15H,1H3
InChIKeyNONSGVPGGAZQDQ-UHFFFAOYSA-N
XLogP3.30
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.30
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

dipotassium;nitrobenzene;sulfate
CID 161002663
nitrobenzene;(sulfamoylamino)oxymethane
CID 67102701
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
benzenesulfonyl 4-nitrobenzoate
CID 11197556
1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
benzenethiol;1,4-dinitrobenzene
CID 174543198
cesium 4-nitrobenzenesulfonate
CID 101283504
nitrobenzene;sulfamide
CID 19382092
methylimino-(4-nitrophenyl)-oxo-phenoxy-λ6-sulfane
CID 51528201

Frequently Asked Questions

What is the IUPAC name of 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene?
The IUPAC name of 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene (CID 163812551) is 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene?
The canonical SMILES for 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene is COC(c1ccc([N+](=O)[O-])cc1)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene?
The InChIKey is NONSGVPGGAZQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7S2/c1-28-20(16-12-14-17(15-13-16)21(22)23,29(24,25)18-8-4-2-5-9-18)30(26,27)19-10-6-3-7-11-19/h2-15H,1H3.
What are the key properties of 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene?
1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene has a molecular weight of 447.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(benzenesulfonyl)-methoxymethyl]-4-nitrobenzene is sourced from PubChem (CID 163812551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).