4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid

C16H23F3O3S2 — CID 87669266

IUPAC4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCC/C(=C\SC(F)(F)F)C1(S(=O)(=O)O)C=CC(C)=CC1
InChIInChI=1S/C16H23F3O3S2/c1-3-4-5-6-7-14(12-23-16(17,18)19)15(24(20,21)22)10-8-13(2)9-11-15/h8-10,12H,3-7,11H2,1-2H3,(H,20,21,22)/b14-12+
InChIKeyUONUYICIHRIRMQ-WYMLVPIESA-N
MW384.49 g/mol
LogP5.63
Rot. Bonds8

About 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid

4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87669266) has the molecular formula C16H23F3O3S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87669266
Molecular FormulaC16H23F3O3S2
Molecular Weight384.49 g/mol
Exact Mass384.10
IUPAC Name4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCC/C(=C\SC(F)(F)F)C1(S(=O)(=O)O)C=CC(C)=CC1
InChIInChI=1S/C16H23F3O3S2/c1-3-4-5-6-7-14(12-23-16(17,18)19)15(24(20,21)22)10-8-13(2)9-11-15/h8-10,12H,3-7,11H2,1-2H3,(H,20,21,22)/b14-12+
InChIKeyUONUYICIHRIRMQ-WYMLVPIESA-N
XLogP5.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid (CID 87669266) is 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid is CCCCCC/C(=C\SC(F)(F)F)C1(S(=O)(=O)O)C=CC(C)=CC1.
What is the InChIKey of 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is UONUYICIHRIRMQ-WYMLVPIESA-N. The full InChI is InChI=1S/C16H23F3O3S2/c1-3-4-5-6-7-14(12-23-16(17,18)19)15(24(20,21)22)10-8-13(2)9-11-15/h8-10,12H,3-7,11H2,1-2H3,(H,20,21,22)/b14-12+.
What are the key properties of 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid?
4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 384.49 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(E)-1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87669266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).