CID 157318838

C₈H₈ClFNaO₃S — CID 157318838

About CID 157318838

CID 157318838 (PubChem CID 157318838) has the molecular formula C₈H₈ClFNaO₃S and a molecular weight of 261.66 g/mol.

Molecular Properties

• Compound Name: CID 157318838
• PubChem CID: 157318838
• Molecular Formula: C₈H₈ClFNaO₃S
• Molecular Weight: 261.66 g/mol
• Exact Mass: 260.98
• IUPAC Name: —
• SMILES: Cc1ccc(F)c(CS(=O)(=O)O)c1Cl.[Na]
• InChI: InChI=1S/C8H8ClFO3S.Na/c1-5-2-3-7(10)6(8(5)9)4-14(11,12)13;/h2-3H,4H2,1H3,(H,11,12,13)
• InChIKey: BDXRRCDFHXMWTE-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.66
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157318838?

The IUPAC name of CID 157318838 (CID 157318838) is not available.

What is the SMILES notation for CID 157318838?

The canonical SMILES for CID 157318838 is Cc1ccc(F)c(CS(=O)(=O)O)c1Cl.[Na].

What is the InChIKey of CID 157318838?

The InChIKey is BDXRRCDFHXMWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO3S.Na/c1-5-2-3-7(10)6(8(5)9)4-14(11,12)13;/h2-3H,4H2,1H3,(H,11,12,13);.

What are the key properties of CID 157318838?

CID 157318838 has a molecular weight of 261.66 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157318838 is sourced from PubChem (CID 157318838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157318838 — identifiers, structure, computed properties (public domain)

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