(4-sulfamoylphenyl) 4-nitrooxybutanoate

C10H12N2O7S — CID 69266223

IUPAC(4-sulfamoylphenyl) 4-nitrooxybutanoate
SMILESNS(=O)(=O)c1ccc(OC(=O)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O7S/c11-20(16,17)9-5-3-8(4-6-9)19-10(13)2-1-7-18-12(14)15/h3-6H,1-2,7H2,(H2,11,16,17)
InChIKeyGCVAUNSHVNMZNP-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.23
Rot. Bonds7

About (4-sulfamoylphenyl) 4-nitrooxybutanoate

(4-sulfamoylphenyl) 4-nitrooxybutanoate (PubChem CID 69266223) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is (4-sulfamoylphenyl) 4-nitrooxybutanoate.

Molecular Properties

Compound Name(4-sulfamoylphenyl) 4-nitrooxybutanoate
PubChem CID69266223
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name(4-sulfamoylphenyl) 4-nitrooxybutanoate
SMILESNS(=O)(=O)c1ccc(OC(=O)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O7S/c11-20(16,17)9-5-3-8(4-6-9)19-10(13)2-1-7-18-12(14)15/h3-6H,1-2,7H2,(H2,11,16,17)
InChIKeyGCVAUNSHVNMZNP-UHFFFAOYSA-N
XLogP0.23
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate
CID 145476913
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
(4-sulfamoylphenyl)methyl 2-(2-nitrooxyethylsulfanyl)acetate
CID 25128966
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate
CID 90323498
4-hexanoyloxybenzenesulfonic acid
CID 12010409

Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl) 4-nitrooxybutanoate?
The IUPAC name of (4-sulfamoylphenyl) 4-nitrooxybutanoate (CID 69266223) is (4-sulfamoylphenyl) 4-nitrooxybutanoate.
What is the SMILES notation for (4-sulfamoylphenyl) 4-nitrooxybutanoate?
The canonical SMILES for (4-sulfamoylphenyl) 4-nitrooxybutanoate is NS(=O)(=O)c1ccc(OC(=O)CCCO[N+](=O)[O-])cc1.
What is the InChIKey of (4-sulfamoylphenyl) 4-nitrooxybutanoate?
The InChIKey is GCVAUNSHVNMZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c11-20(16,17)9-5-3-8(4-6-9)19-10(13)2-1-7-18-12(14)15/h3-6H,1-2,7H2,(H2,11,16,17).
What are the key properties of (4-sulfamoylphenyl) 4-nitrooxybutanoate?
(4-sulfamoylphenyl) 4-nitrooxybutanoate has a molecular weight of 304.28 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl) 4-nitrooxybutanoate is sourced from PubChem (CID 69266223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).