CID 87877281

C10H8AlO3S — CID 87877281

IUPAC—
SMILESO=S(=O)(O)c1cccc2ccccc12.[Al]
InChIInChI=1S/C10H8O3S.Al/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,11,12,13);
InChIKeyLRWBKPPIQIFOHQ-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.71
Rot. Bonds1

About CID 87877281

CID 87877281 (PubChem CID 87877281) has the molecular formula C10H8AlO3S and a molecular weight of 235.22 g/mol.

Molecular Properties

Compound NameCID 87877281
PubChem CID87877281
Molecular FormulaC10H8AlO3S
Molecular Weight235.22 g/mol
Exact Mass235.00
IUPAC Name—
SMILESO=S(=O)(O)c1cccc2ccccc12.[Al]
InChIInChI=1S/C10H8O3S.Al/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,11,12,13);
InChIKeyLRWBKPPIQIFOHQ-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 87877281?
The IUPAC name of CID 87877281 (CID 87877281) is not available.
What is the SMILES notation for CID 87877281?
The canonical SMILES for CID 87877281 is O=S(=O)(O)c1cccc2ccccc12.[Al].
What is the InChIKey of CID 87877281?
The InChIKey is LRWBKPPIQIFOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.Al/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,11,12,13);.
What are the key properties of CID 87877281?
CID 87877281 has a molecular weight of 235.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87877281 is sourced from PubChem (CID 87877281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).