4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid

C16H13F3O3S — CID 175167479

IUPAC4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid
SMILESC=C(c1ccc(-c2cc(C)ccc2S(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C16H13F3O3S/c1-10-3-8-15(23(20,21)22)14(9-10)13-6-4-12(5-7-13)11(2)16(17,18)19/h3-9H,2H2,1H3,(H,20,21,22)
InChIKeyOMYXHECPLYZZFE-UHFFFAOYSA-N
MW342.34 g/mol
LogP4.48
Rot. Bonds3

About 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid

4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid (PubChem CID 175167479) has the molecular formula C16H13F3O3S and a molecular weight of 342.34 g/mol. Its IUPAC name is 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid
PubChem CID175167479
Molecular FormulaC16H13F3O3S
Molecular Weight342.34 g/mol
Exact Mass342.05
IUPAC Name4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid
SMILESC=C(c1ccc(-c2cc(C)ccc2S(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C16H13F3O3S/c1-10-3-8-15(23(20,21)22)14(9-10)13-6-4-12(5-7-13)11(2)16(17,18)19/h3-9H,2H2,1H3,(H,20,21,22)
InChIKeyOMYXHECPLYZZFE-UHFFFAOYSA-N
XLogP4.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid (CID 175167479) is 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid is C=C(c1ccc(-c2cc(C)ccc2S(=O)(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid?
The InChIKey is OMYXHECPLYZZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3S/c1-10-3-8-15(23(20,21)22)14(9-10)13-6-4-12(5-7-13)11(2)16(17,18)19/h3-9H,2H2,1H3,(H,20,21,22).
What are the key properties of 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid?
4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid has a molecular weight of 342.34 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 175167479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).