CID 170695881

CHCaF₃O₃S — CID 170695881

About CID 170695881

CID 170695881 (PubChem CID 170695881) has the molecular formula CHCaF₃O₃S and a molecular weight of 190.16 g/mol.

Molecular Properties

• Compound Name: CID 170695881
• PubChem CID: 170695881
• Molecular Formula: CHCaF₃O₃S
• Molecular Weight: 190.16 g/mol
• Exact Mass: 189.92
• IUPAC Name: —
• SMILES: F[C-](F)F.O=[S-](=O)O.[Ca+2]
• InChI: InChI=1S/CF3.Ca.HO3S/c2-1(3)4;;1-4(2)3/h;;(H,1,2,3)/q-1;+2;-1
• InChIKey: ZEFCTCMHAZYMSM-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.16
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 170695881?

The IUPAC name of CID 170695881 (CID 170695881) is not available.

What is the SMILES notation for CID 170695881?

The canonical SMILES for CID 170695881 is F[C-](F)F.O=[S-](=O)O.[Ca+2].

What is the InChIKey of CID 170695881?

The InChIKey is ZEFCTCMHAZYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/CF3.Ca.HO3S/c2-1(3)4;;1-4(2)3/h;;(H,1,2,3)/q-1;+2;-1.

What are the key properties of CID 170695881?

CID 170695881 has a molecular weight of 190.16 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170695881 is sourced from PubChem (CID 170695881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170695881 — identifiers, structure, computed properties (public domain)

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