[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate

C12H10N4O10S2 — CID 91322656

IUPAC[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2ccc(OS(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O10S2/c13-27(21,22)25-7-1-3-9(11(5-7)15(17)18)10-4-2-8(26-28(14,23)24)6-12(10)16(19)20/h1-6H,(H2,13,21,22)(H2,14,23,24)
InChIKeyDNWAPMDWABBXTD-UHFFFAOYSA-N
MW434.36 g/mol
LogP0.33
Rot. Bonds7

About [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate

[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate (PubChem CID 91322656) has the molecular formula C12H10N4O10S2 and a molecular weight of 434.36 g/mol. Its IUPAC name is [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate.

Molecular Properties

Compound Name[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate
PubChem CID91322656
Molecular FormulaC12H10N4O10S2
Molecular Weight434.36 g/mol
Exact Mass433.98
IUPAC Name[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(-c2ccc(OS(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O10S2/c13-27(21,22)25-7-1-3-9(11(5-7)15(17)18)10-4-2-8(26-28(14,23)24)6-12(10)16(19)20/h1-6H,(H2,13,21,22)(H2,14,23,24)
InChIKeyDNWAPMDWABBXTD-UHFFFAOYSA-N
XLogP0.33
TPSA225.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
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

(4-fluoro-3-nitrophenyl) methanesulfonate
CID 134128564
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
CID 174452895
[3-cyano-4-(4-cyanophenyl)phenyl] sulfamate
CID 23508510
(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
CID 21386672
(4-amino-3-nitrophenyl) 3-bromobenzenesulfonate
CID 21386627
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
CID 164598415
1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 134621005
2-nitro-4-phenoxyphenol
CID 10775849
(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
CID 21386594

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate?
The IUPAC name of [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate (CID 91322656) is [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate.
What is the SMILES notation for [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate?
The canonical SMILES for [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate is NS(=O)(=O)Oc1ccc(-c2ccc(OS(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate?
The InChIKey is DNWAPMDWABBXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O10S2/c13-27(21,22)25-7-1-3-9(11(5-7)15(17)18)10-4-2-8(26-28(14,23)24)6-12(10)16(19)20/h1-6H,(H2,13,21,22)(H2,14,23,24).
What are the key properties of [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate?
[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate has a molecular weight of 434.36 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate is sourced from PubChem (CID 91322656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).