5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C7H5F3O2S — CID 142692100

IUPAC5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C7H5F3O2S/c8-7(9,10)5-2-1-3-6(4-5)13(11)12/h1-3H,4H2
InChIKeyQPGFOBZXEDNQGR-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.49
Rot. Bonds

About 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene

5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene (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 Name5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID142692100
Molecular FormulaC7H5F3O2S
Molecular Weight210.18 g/mol
Exact Mass210.00
IUPAC Name5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C7H5F3O2S/c8-7(9,10)5-2-1-3-6(4-5)13(11)12/h1-3H,4H2
InChIKeyQPGFOBZXEDNQGR-UHFFFAOYSA-N
XLogP1.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)cyclohexa-2,4-diene-1-sulfinate
CID 71070664
3-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277585
5-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 89774548
1,2-Difluoro methyl sulfonyl benzene
CID 131739652
4-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 134187119
5-Sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 141039277
4-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonyl chloride
CID 143072813
5-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 144657320
3-(Trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride
CID 146577682
5-Sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 151027861
5-Fluoro-6-sulfonylcyclohexa-1,3-diene
CID 154082560
2-(Fluoromethyl)-5-sulfonylcyclohexa-1,3-diene
CID 170786495

Frequently Asked Questions

What is the IUPAC name of 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 142692100) is 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene is O=S(=O)=C1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
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 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene 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 5-sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 142692100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).