QPGFOBZXEDNQGR-UHFFFAOYSA-N

C₇H₅F₃O₂S — CID 142692100

About QPGFOBZXEDNQGR-UHFFFAOYSA-N

QPGFOBZXEDNQGR-UHFFFAOYSA-N (PubChem CID 142692100) has the molecular formula C₇H₅F₃O₂S and a molecular weight of 210.18 g/mol. Its IUPAC name is 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: QPGFOBZXEDNQGR-UHFFFAOYSA-N
• PubChem CID: 142692100
• Molecular Formula: C₇H₅F₃O₂S
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.00
• IUPAC Name: 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene
• SMILES: O=S(=O)=C1C=CC=C(C(F)(F)F)C1
• InChI: InChI=1S/C7H5F3O2S/c8-7(9,10)5-2-1-3-6(4-5)13(11)12/h1-3H,4H2
• InChIKey: QPGFOBZXEDNQGR-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	210.18
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of QPGFOBZXEDNQGR-UHFFFAOYSA-N?

The IUPAC name of QPGFOBZXEDNQGR-UHFFFAOYSA-N (CID 142692100) is 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

What is the SMILES notation for QPGFOBZXEDNQGR-UHFFFAOYSA-N?

The canonical SMILES for QPGFOBZXEDNQGR-UHFFFAOYSA-N is O=S(=O)=C1C=CC=C(C(F)(F)F)C1.

What is the InChIKey of QPGFOBZXEDNQGR-UHFFFAOYSA-N?

The InChIKey is QPGFOBZXEDNQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O2S/c8-7(9,10)5-2-1-3-6(4-5)13(11)12/h1-3H,4H2.

What are the key properties of QPGFOBZXEDNQGR-UHFFFAOYSA-N?

QPGFOBZXEDNQGR-UHFFFAOYSA-N has a molecular weight of 210.18 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for QPGFOBZXEDNQGR-UHFFFAOYSA-N is sourced from PubChem (CID 142692100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142692100 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.