benzoic acid;sulfo hydrogen sulfate

C7H8O9S2 — CID 174783789

IUPACbenzoic acid;sulfo hydrogen sulfate
SMILESO=C(O)c1ccccc1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C7H6O2.H2O7S2/c8-7(9)6-4-2-1-3-5-6;1-8(2,3)7-9(4,5)6/h1-5H,(H,8,9);(H,1,2,3)(H,4,5,6)
InChIKeyJPHYUSKYKSDJIY-UHFFFAOYSA-N
MW300.27 g/mol
LogP-0.01
Rot. Bonds3

About benzoic acid;sulfo hydrogen sulfate

benzoic acid;sulfo hydrogen sulfate (PubChem CID 174783789) has the molecular formula C7H8O9S2 and a molecular weight of 300.27 g/mol. Its IUPAC name is benzoic acid;sulfo hydrogen sulfate.

Molecular Properties

Compound Namebenzoic acid;sulfo hydrogen sulfate
PubChem CID174783789
Molecular FormulaC7H8O9S2
Molecular Weight300.27 g/mol
Exact Mass299.96
IUPAC Namebenzoic acid;sulfo hydrogen sulfate
SMILESO=C(O)c1ccccc1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C7H6O2.H2O7S2/c8-7(9)6-4-2-1-3-5-6;1-8(2,3)7-9(4,5)6/h1-5H,(H,8,9);(H,1,2,3)(H,4,5,6)
InChIKeyJPHYUSKYKSDJIY-UHFFFAOYSA-N
XLogP-0.01
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 87090637
CID 87293530
CID 87293530
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CID 162272407
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
benzoic acid;λ2-plumbane
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Lithium benzoate, 99%
CID 57451198
benzoic acid;copper;hydrate
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benzoic acid;titanium;dihydrate
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;sulfo hydrogen sulfate?
The IUPAC name of benzoic acid;sulfo hydrogen sulfate (CID 174783789) is benzoic acid;sulfo hydrogen sulfate.
What is the SMILES notation for benzoic acid;sulfo hydrogen sulfate?
The canonical SMILES for benzoic acid;sulfo hydrogen sulfate is O=C(O)c1ccccc1.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of benzoic acid;sulfo hydrogen sulfate?
The InChIKey is JPHYUSKYKSDJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.H2O7S2/c8-7(9)6-4-2-1-3-5-6;1-8(2,3)7-9(4,5)6/h1-5H,(H,8,9);(H,1,2,3)(H,4,5,6).
What are the key properties of benzoic acid;sulfo hydrogen sulfate?
benzoic acid;sulfo hydrogen sulfate has a molecular weight of 300.27 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;sulfo hydrogen sulfate is sourced from PubChem (CID 174783789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).