4-aminooxysulfonylphthalic acid

C8H7NO7S — CID 118601515

IUPAC4-aminooxysulfonylphthalic acid
SMILESNOS(=O)(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C8H7NO7S/c9-16-17(14,15)4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyKXCZHQXOFYCWOR-UHFFFAOYSA-N
MW261.21 g/mol
LogP-0.34
Rot. Bonds4

About 4-aminooxysulfonylphthalic acid

4-aminooxysulfonylphthalic acid (PubChem CID 118601515) has the molecular formula C8H7NO7S and a molecular weight of 261.21 g/mol. Its IUPAC name is 4-aminooxysulfonylphthalic acid.

Molecular Properties

Compound Name4-aminooxysulfonylphthalic acid
PubChem CID118601515
Molecular FormulaC8H7NO7S
Molecular Weight261.21 g/mol
Exact Mass260.99
IUPAC Name4-aminooxysulfonylphthalic acid
SMILESNOS(=O)(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C8H7NO7S/c9-16-17(14,15)4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyKXCZHQXOFYCWOR-UHFFFAOYSA-N
XLogP-0.34
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-sulfophthalic acid;trihydrochloride
CID 173375578
4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
CID 13050202
4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
CID 88801735
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130
amino 4-acetylbenzenesulfonate
CID 174903574
CID 175172345
CID 175172345
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
2,4-disulfamoylbenzoic acid
CID 70122290
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237

Frequently Asked Questions

What is the IUPAC name of 4-aminooxysulfonylphthalic acid?
The IUPAC name of 4-aminooxysulfonylphthalic acid (CID 118601515) is 4-aminooxysulfonylphthalic acid.
What is the SMILES notation for 4-aminooxysulfonylphthalic acid?
The canonical SMILES for 4-aminooxysulfonylphthalic acid is NOS(=O)(=O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-aminooxysulfonylphthalic acid?
The InChIKey is KXCZHQXOFYCWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO7S/c9-16-17(14,15)4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13).
What are the key properties of 4-aminooxysulfonylphthalic acid?
4-aminooxysulfonylphthalic acid has a molecular weight of 261.21 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxysulfonylphthalic acid is sourced from PubChem (CID 118601515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).