CID 87966251

C8H8NaO4S — CID 87966251

IUPAC—
SMILESCC(=O)OS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C8H8O4S.Na/c1-7(9)12-13(10,11)8-5-3-2-4-6-8;/h2-6H,1H3;
InChIKeyPJDBHGOEQVHALR-UHFFFAOYSA-N
MW223.21 g/mol
LogP0.56
Rot. Bonds2

About CID 87966251

CID 87966251 (PubChem CID 87966251) has the molecular formula C8H8NaO4S and a molecular weight of 223.21 g/mol.

Molecular Properties

Compound NameCID 87966251
PubChem CID87966251
Molecular FormulaC8H8NaO4S
Molecular Weight223.21 g/mol
Exact Mass223.00
IUPAC Name—
SMILESCC(=O)OS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C8H8O4S.Na/c1-7(9)12-13(10,11)8-5-3-2-4-6-8;/h2-6H,1H3;
InChIKeyPJDBHGOEQVHALR-UHFFFAOYSA-N
XLogP0.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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benzylsulfonyl acetate
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[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate
CID 87297204
(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate
CID 121014544
2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
CID 160633898
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
benzenesulfonyl propaneperoxoate
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fluoro benzenesulfonate
CID 145272167

Frequently Asked Questions

What is the IUPAC name of CID 87966251?
The IUPAC name of CID 87966251 (CID 87966251) is not available.
What is the SMILES notation for CID 87966251?
The canonical SMILES for CID 87966251 is CC(=O)OS(=O)(=O)c1ccccc1.[Na].
What is the InChIKey of CID 87966251?
The InChIKey is PJDBHGOEQVHALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S.Na/c1-7(9)12-13(10,11)8-5-3-2-4-6-8;/h2-6H,1H3;.
What are the key properties of CID 87966251?
CID 87966251 has a molecular weight of 223.21 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87966251 is sourced from PubChem (CID 87966251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).