CID 175911579

C9H8NaO4S — CID 175911579

IUPAC—
SMILESO=CC(=Cc1ccccc1)S(=O)(=O)O.[Na]
InChIInChI=1S/C9H8O4S.Na/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8;/h1-7H,(H,11,12,13);
InChIKeyXAHSPUKQSXQBMC-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.73
Rot. Bonds3

About CID 175911579

CID 175911579 (PubChem CID 175911579) has the molecular formula C9H8NaO4S and a molecular weight of 235.22 g/mol.

Molecular Properties

Compound NameCID 175911579
PubChem CID175911579
Molecular FormulaC9H8NaO4S
Molecular Weight235.22 g/mol
Exact Mass235.00
IUPAC Name—
SMILESO=CC(=Cc1ccccc1)S(=O)(=O)O.[Na]
InChIInChI=1S/C9H8O4S.Na/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8;/h1-7H,(H,11,12,13);
InChIKeyXAHSPUKQSXQBMC-UHFFFAOYSA-N
XLogP0.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175911579?
The IUPAC name of CID 175911579 (CID 175911579) is not available.
What is the SMILES notation for CID 175911579?
The canonical SMILES for CID 175911579 is O=CC(=Cc1ccccc1)S(=O)(=O)O.[Na].
What is the InChIKey of CID 175911579?
The InChIKey is XAHSPUKQSXQBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S.Na/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8;/h1-7H,(H,11,12,13);.
What are the key properties of CID 175911579?
CID 175911579 has a molecular weight of 235.22 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175911579 is sourced from PubChem (CID 175911579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).