alumane;azane;sulfo benzoate

C7H12AlNO5S — CID 173410767

IUPACalumane;azane;sulfo benzoate
SMILESN.O=C(OS(=O)(=O)O)c1ccccc1.[AlH3]
InChIInChI=1S/C7H6O5S.Al.H3N.3H/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;;;;;/h1-5H,(H,9,10,11);;1H3;;;
InChIKeyKKKXFODQJQBHNE-UHFFFAOYSA-N
MW249.22 g/mol
LogP-0.38
Rot. Bonds2

About alumane;azane;sulfo benzoate

alumane;azane;sulfo benzoate (PubChem CID 173410767) has the molecular formula C7H12AlNO5S and a molecular weight of 249.22 g/mol. Its IUPAC name is alumane;azane;sulfo benzoate.

Molecular Properties

Compound Namealumane;azane;sulfo benzoate
PubChem CID173410767
Molecular FormulaC7H12AlNO5S
Molecular Weight249.22 g/mol
Exact Mass249.03
IUPAC Namealumane;azane;sulfo benzoate
SMILESN.O=C(OS(=O)(=O)O)c1ccccc1.[AlH3]
InChIInChI=1S/C7H6O5S.Al.H3N.3H/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;;;;;/h1-5H,(H,9,10,11);;1H3;;;
InChIKeyKKKXFODQJQBHNE-UHFFFAOYSA-N
XLogP-0.38
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-0.38
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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Related Compounds

CID 159335487
CID 159335487
trifluoromethylsulfonyl benzoate
CID 11064956
chlorosulfonyl benzoate;hydrochloride
CID 87590926
difluoromethylsulfonyl benzoate
CID 172735189
calcium bis(3-sulfooxycarbonylbenzoate)
CID 87276360
benzoylsulfamoyl benzoate
CID 57250029
benzoic acid;sulfo hydrogen sulfate
CID 174783789
sodium;hydride;phenoxysulfonyl benzoate
CID 174270094
argon;benzoyl benzenecarboperoxoate
CID 161437596
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 19766641
CID 19766641
amino(benzoyloxy)methanesulfonic acid
CID 174309233

Frequently Asked Questions

What is the IUPAC name of alumane;azane;sulfo benzoate?
The IUPAC name of alumane;azane;sulfo benzoate (CID 173410767) is alumane;azane;sulfo benzoate.
What is the SMILES notation for alumane;azane;sulfo benzoate?
The canonical SMILES for alumane;azane;sulfo benzoate is N.O=C(OS(=O)(=O)O)c1ccccc1.[AlH3].
What is the InChIKey of alumane;azane;sulfo benzoate?
The InChIKey is KKKXFODQJQBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.Al.H3N.3H/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;;;;;/h1-5H,(H,9,10,11);;1H3;;;.
What are the key properties of alumane;azane;sulfo benzoate?
alumane;azane;sulfo benzoate has a molecular weight of 249.22 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;azane;sulfo benzoate is sourced from PubChem (CID 173410767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).