4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride

C13H11ClN4O11S2 — CID 158614398

IUPAC4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride
SMILESNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.O=C=NS(=O)(=O)Cl.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C6H6N2O5S.C6H5NO3.CClNO3S/c7-14(11,12)13-6-3-1-5(2-4-6)8(9)10;8-6-3-1-5(2-4-6)7(9)10;2-7(5,6)3-1-4/h1-4H,(H2,7,11,12);1-4,8H;
InChIKeyHXFFSPCQBAFNFF-UHFFFAOYSA-N
MW498.84 g/mol
LogP1.28
Rot. Bonds5

About 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride

4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride (PubChem CID 158614398) has the molecular formula C13H11ClN4O11S2 and a molecular weight of 498.84 g/mol. Its IUPAC name is 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride.

Molecular Properties

Compound Name4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride
PubChem CID158614398
Molecular FormulaC13H11ClN4O11S2
Molecular Weight498.84 g/mol
Exact Mass497.96
IUPAC Name4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride
SMILESNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.O=C=NS(=O)(=O)Cl.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C6H6N2O5S.C6H5NO3.CClNO3S/c7-14(11,12)13-6-3-1-5(2-4-6)8(9)10;8-6-3-1-5(2-4-6)7(9)10;2-7(5,6)3-1-4/h1-4H,(H2,7,11,12);1-4,8H;
InChIKeyHXFFSPCQBAFNFF-UHFFFAOYSA-N
XLogP1.28
TPSA239.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
calcium;hydride;4-nitrophenol
CID 173414286
4-nitrophenol;phenyl hypochlorite
CID 174923646
(4-nitrophenyl) N-(2-chloroethyl)-N-nitrososulfamate
CID 15330068
4-nitrophenol;propan-2-one
CID 18924338
(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
4-[4-(4-nitrophenoxy)phenyl]sulfinylphenol
CID 139719117
4-methylphenol;4-nitrophenol
CID 68529378
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
[3-nitro-4-(2-nitro-4-sulfamoyloxyphenyl)phenyl] sulfamate
CID 91322656

Frequently Asked Questions

What is the IUPAC name of 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride?
The IUPAC name of 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride (CID 158614398) is 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride.
What is the SMILES notation for 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride?
The canonical SMILES for 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride is NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.O=C=NS(=O)(=O)Cl.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride?
The InChIKey is HXFFSPCQBAFNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5S.C6H5NO3.CClNO3S/c7-14(11,12)13-6-3-1-5(2-4-6)8(9)10;8-6-3-1-5(2-4-6)7(9)10;2-7(5,6)3-1-4/h1-4H,(H2,7,11,12);1-4,8H;.
What are the key properties of 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride?
4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride has a molecular weight of 498.84 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrophenol;(4-nitrophenyl) sulfamate;N-(oxomethylidene)sulfamoyl chloride is sourced from PubChem (CID 158614398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).