CID 172719968

C9H8NaO4S — CID 172719968

IUPAC—
SMILESC=CC(=O)OS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C9H8O4S.Na/c1-2-9(10)13-14(11,12)8-6-4-3-5-7-8;/h2-7H,1H2;
InChIKeyGJIHAMOGHKPATJ-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.72
Rot. Bonds3

About CID 172719968

CID 172719968 (PubChem CID 172719968) has the molecular formula C9H8NaO4S and a molecular weight of 235.22 g/mol.

Molecular Properties

Compound NameCID 172719968
PubChem CID172719968
Molecular FormulaC9H8NaO4S
Molecular Weight235.22 g/mol
Exact Mass235.00
IUPAC Name—
SMILESC=CC(=O)OS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C9H8O4S.Na/c1-2-9(10)13-14(11,12)8-6-4-3-5-7-8;/h2-7H,1H2;
InChIKeyGJIHAMOGHKPATJ-UHFFFAOYSA-N
XLogP0.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172719968?
The IUPAC name of CID 172719968 (CID 172719968) is not available.
What is the SMILES notation for CID 172719968?
The canonical SMILES for CID 172719968 is C=CC(=O)OS(=O)(=O)c1ccccc1.[Na].
What is the InChIKey of CID 172719968?
The InChIKey is GJIHAMOGHKPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S.Na/c1-2-9(10)13-14(11,12)8-6-4-3-5-7-8;/h2-7H,1H2;.
What are the key properties of CID 172719968?
CID 172719968 has a molecular weight of 235.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172719968 is sourced from PubChem (CID 172719968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).