Hydroxymethyl benzenesulfonate--aluminium (1/1)

C7H8AlO4S — CID 57354388

IUPAC—
SMILESO=S(=O)(OCO)c1ccccc1.[Al]
InChIInChI=1S/C7H8O4S.Al/c8-6-11-12(9,10)7-4-2-1-3-5-7;/h1-5,8H,6H2;
InChIKeySGYRWBWJAKCDRX-UHFFFAOYSA-N
MW215.19 g/mol
LogP-0.04
Rot. Bonds3

About Hydroxymethyl benzenesulfonate--aluminium (1/1)

Hydroxymethyl benzenesulfonate--aluminium (1/1) (PubChem CID 57354388) has the molecular formula C7H8AlO4S and a molecular weight of 215.19 g/mol.

Molecular Properties

Compound NameHydroxymethyl benzenesulfonate--aluminium (1/1)
PubChem CID57354388
Molecular FormulaC7H8AlO4S
Molecular Weight215.19 g/mol
Exact Mass215.00
IUPAC Name—
SMILESO=S(=O)(OCO)c1ccccc1.[Al]
InChIInChI=1S/C7H8O4S.Al/c8-6-11-12(9,10)7-4-2-1-3-5-7;/h1-5,8H,6H2;
InChIKeySGYRWBWJAKCDRX-UHFFFAOYSA-N
XLogP-0.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Hydroxymethyl benzenesulfonate--aluminium (1/1)?
The IUPAC name of Hydroxymethyl benzenesulfonate--aluminium (1/1) (CID 57354388) is not available.
What is the SMILES notation for Hydroxymethyl benzenesulfonate--aluminium (1/1)?
The canonical SMILES for Hydroxymethyl benzenesulfonate--aluminium (1/1) is O=S(=O)(OCO)c1ccccc1.[Al].
What is the InChIKey of Hydroxymethyl benzenesulfonate--aluminium (1/1)?
The InChIKey is SGYRWBWJAKCDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.Al/c8-6-11-12(9,10)7-4-2-1-3-5-7;/h1-5,8H,6H2;.
What are the key properties of Hydroxymethyl benzenesulfonate--aluminium (1/1)?
Hydroxymethyl benzenesulfonate--aluminium (1/1) has a molecular weight of 215.19 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Hydroxymethyl benzenesulfonate--aluminium (1/1) is sourced from PubChem (CID 57354388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).