benzoyl(sulfo)sulfamic acid

C7H7NO7S2 — CID 54081519

IUPACbenzoyl(sulfo)sulfamic acid
SMILESO=C(c1ccccc1)N(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H7NO7S2/c9-7(6-4-2-1-3-5-6)8(16(10,11)12)17(13,14)15/h1-5H,(H,10,11,12)(H,13,14,15)
InChIKeyMNLNIKPDINLEOS-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.27
Rot. Bonds3

About benzoyl(sulfo)sulfamic acid

benzoyl(sulfo)sulfamic acid (PubChem CID 54081519) has the molecular formula C7H7NO7S2 and a molecular weight of 281.27 g/mol. Its IUPAC name is benzoyl(sulfo)sulfamic acid.

Molecular Properties

Compound Namebenzoyl(sulfo)sulfamic acid
PubChem CID54081519
Molecular FormulaC7H7NO7S2
Molecular Weight281.27 g/mol
Exact Mass280.97
IUPAC Namebenzoyl(sulfo)sulfamic acid
SMILESO=C(c1ccccc1)N(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H7NO7S2/c9-7(6-4-2-1-3-5-6)8(16(10,11)12)17(13,14)15/h1-5H,(H,10,11,12)(H,13,14,15)
InChIKeyMNLNIKPDINLEOS-UHFFFAOYSA-N
XLogP-0.27
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl(sulfo)sulfamic acid?
The IUPAC name of benzoyl(sulfo)sulfamic acid (CID 54081519) is benzoyl(sulfo)sulfamic acid.
What is the SMILES notation for benzoyl(sulfo)sulfamic acid?
The canonical SMILES for benzoyl(sulfo)sulfamic acid is O=C(c1ccccc1)N(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of benzoyl(sulfo)sulfamic acid?
The InChIKey is MNLNIKPDINLEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO7S2/c9-7(6-4-2-1-3-5-6)8(16(10,11)12)17(13,14)15/h1-5H,(H,10,11,12)(H,13,14,15).
What are the key properties of benzoyl(sulfo)sulfamic acid?
benzoyl(sulfo)sulfamic acid has a molecular weight of 281.27 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl(sulfo)sulfamic acid is sourced from PubChem (CID 54081519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).