1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid

C9H9F3O3S — CID 141210228

IUPAC1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1(C=CC(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8/h1-4,6-7H,5H2,(H,13,14,15)
InChIKeySIRVGCMNOGYPHI-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.25
Rot. Bonds2

About 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid

1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 141210228) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID141210228
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1(C=CC(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8/h1-4,6-7H,5H2,(H,13,14,15)
InChIKeySIRVGCMNOGYPHI-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Toluenesulfonic acid
CID 46835679
Paraxylenesulfonic acid
CID 57065070
5-(Fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonic acid
CID 72405818
3-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 87084600
3,5-Bis(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonic acid
CID 88881889
2,4-Difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 88992426
2,4,5-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89037647
2,3,4-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89038049
3,5-Difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89246870
3,5-Bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277580
3-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89277585
(5R)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 89325197

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid (CID 141210228) is 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid is O=S(=O)(O)C1(C=CC(F)(F)F)C=CC=CC1.
What is the InChIKey of 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is SIRVGCMNOGYPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8/h1-4,6-7H,5H2,(H,13,14,15).
What are the key properties of 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid?
1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 254.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 141210228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).