(3-formyl-4-sulfophenyl)sulfonyloxyazanium

C7H8NO7S2+ — CID 163692179

IUPAC(3-formyl-4-sulfophenyl)sulfonyloxyazanium
SMILES[NH3+]OS(=O)(=O)c1ccc(S(=O)(=O)O)c(C=O)c1
InChIInChI=1S/C7H7NO7S2/c8-15-17(13,14)6-1-2-7(16(10,11)12)5(3-6)4-9/h1-4H,8H3/p+1
InChIKeyJTXCFWJXGLLFTD-UHFFFAOYSA-O
MW282.27 g/mol
LogP-1.39
Rot. Bonds4

About (3-formyl-4-sulfophenyl)sulfonyloxyazanium

(3-formyl-4-sulfophenyl)sulfonyloxyazanium (PubChem CID 163692179) has the molecular formula C7H8NO7S2+ and a molecular weight of 282.27 g/mol. Its IUPAC name is (3-formyl-4-sulfophenyl)sulfonyloxyazanium.

Molecular Properties

Compound Name(3-formyl-4-sulfophenyl)sulfonyloxyazanium
PubChem CID163692179
Molecular FormulaC7H8NO7S2+
Molecular Weight282.27 g/mol
Exact Mass281.97
IUPAC Name(3-formyl-4-sulfophenyl)sulfonyloxyazanium
SMILES[NH3+]OS(=O)(=O)c1ccc(S(=O)(=O)O)c(C=O)c1
InChIInChI=1S/C7H7NO7S2/c8-15-17(13,14)6-1-2-7(16(10,11)12)5(3-6)4-9/h1-4H,8H3/p+1
InChIKeyJTXCFWJXGLLFTD-UHFFFAOYSA-O
XLogP-1.39
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-formylbenzene-1,3-disulfonic acid
CID 163702283
CID 87885081
CID 87885081
4-tert-butyl-3,5-diformylbenzenesulfonic acid
CID 58734735
5-formyl-2-hydroxy-4-methoxybenzenesulfonic acid
CID 54046139
CID 57369857
CID 57369857
2-(4-formylphenyl)sulfonylbenzenesulfonic acid
CID 89361994
phenyl 4-formyl-3-nitrobenzenesulfonate
CID 174286342
methyl 4-chlorosulfonyl-2-formylbenzoate
CID 145116648
2-ethenylbenzenesulfonic acid
CID 161490655
CID 131878573
CID 131878573
2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid
CID 174778762
4-bromo-2-ethenylbenzenesulfonic acid
CID 21496871

Frequently Asked Questions

What is the IUPAC name of (3-formyl-4-sulfophenyl)sulfonyloxyazanium?
The IUPAC name of (3-formyl-4-sulfophenyl)sulfonyloxyazanium (CID 163692179) is (3-formyl-4-sulfophenyl)sulfonyloxyazanium.
What is the SMILES notation for (3-formyl-4-sulfophenyl)sulfonyloxyazanium?
The canonical SMILES for (3-formyl-4-sulfophenyl)sulfonyloxyazanium is [NH3+]OS(=O)(=O)c1ccc(S(=O)(=O)O)c(C=O)c1.
What is the InChIKey of (3-formyl-4-sulfophenyl)sulfonyloxyazanium?
The InChIKey is JTXCFWJXGLLFTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO7S2/c8-15-17(13,14)6-1-2-7(16(10,11)12)5(3-6)4-9/h1-4H,8H3/p+1.
What are the key properties of (3-formyl-4-sulfophenyl)sulfonyloxyazanium?
(3-formyl-4-sulfophenyl)sulfonyloxyazanium has a molecular weight of 282.27 g/mol, XLogP of -1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-4-sulfophenyl)sulfonyloxyazanium is sourced from PubChem (CID 163692179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).