CID 162328867

C7H6NaO2S — CID 162328867

IUPAC—
SMILESO=C(O)C12C=CC=CC1S2.[Na]
InChIInChI=1S/C7H6O2S.Na/c8-6(9)7-4-2-1-3-5(7)10-7;/h1-5H,(H,8,9);
InChIKeyPAWIJIWGSOSEKQ-UHFFFAOYSA-N
MW177.18 g/mol
LogP0.67
Rot. Bonds1

About CID 162328867

CID 162328867 (PubChem CID 162328867) has the molecular formula C7H6NaO2S and a molecular weight of 177.18 g/mol.

Molecular Properties

Compound NameCID 162328867
PubChem CID162328867
Molecular FormulaC7H6NaO2S
Molecular Weight177.18 g/mol
Exact Mass177.00
IUPAC Name—
SMILESO=C(O)C12C=CC=CC1S2.[Na]
InChIInChI=1S/C7H6O2S.Na/c8-6(9)7-4-2-1-3-5(7)10-7;/h1-5H,(H,8,9);
InChIKeyPAWIJIWGSOSEKQ-UHFFFAOYSA-N
XLogP0.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162328867?
The IUPAC name of CID 162328867 (CID 162328867) is not available.
What is the SMILES notation for CID 162328867?
The canonical SMILES for CID 162328867 is O=C(O)C12C=CC=CC1S2.[Na].
What is the InChIKey of CID 162328867?
The InChIKey is PAWIJIWGSOSEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S.Na/c8-6(9)7-4-2-1-3-5(7)10-7;/h1-5H,(H,8,9);.
What are the key properties of CID 162328867?
CID 162328867 has a molecular weight of 177.18 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162328867 is sourced from PubChem (CID 162328867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).