4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid

C22H19F3O4S — CID 70293178

IUPAC4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CC=C(S(=O)(=O)C(F)(F)F)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H19F3O4S/c1-21(2)12-11-19(30(28,29)22(23,24)25)17-13-15(7-10-18(17)21)4-3-14-5-8-16(9-6-14)20(26)27/h3-11,13H,12H2,1-2H3,(H,26,27)/b4-3+
InChIKeyYLYNVLOTSSEZMT-ONEGZZNKSA-N
MW436.45 g/mol
LogP5.51
Rot. Bonds4

About 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid

4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 70293178) has the molecular formula C22H19F3O4S and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
PubChem CID70293178
Molecular FormulaC22H19F3O4S
Molecular Weight436.45 g/mol
Exact Mass436.10
IUPAC Name4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CC=C(S(=O)(=O)C(F)(F)F)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C22H19F3O4S/c1-21(2)12-11-19(30(28,29)22(23,24)25)17-13-15(7-10-18(17)21)4-3-14-5-8-16(9-6-14)20(26)27/h3-11,13H,12H2,1-2H3,(H,26,27)/b4-3+
InChIKeyYLYNVLOTSSEZMT-ONEGZZNKSA-N
XLogP5.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[5,5-dimethyl-8-(trifluoromethylsulfonyloxy)-6H-naphthalen-2-yl]ethenyl]benzoate
CID 54384200
4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 90996188
4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid
CID 70083784
8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
CID 22571551
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
CID 67553733
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54296652
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
4-[2-(8-ethylsulfanyl-5,5-dimethyl-6H-naphthalen-1-yl)ethenyl]benzoic acid
CID 91428818
4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 70259589
4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid
CID 54369153
4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 54528150

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid (CID 70293178) is 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid is CC1(C)CC=C(S(=O)(=O)C(F)(F)F)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is YLYNVLOTSSEZMT-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H19F3O4S/c1-21(2)12-11-19(30(28,29)22(23,24)25)17-13-15(7-10-18(17)21)4-3-14-5-8-16(9-6-14)20(26)27/h3-11,13H,12H2,1-2H3,(H,26,27)/b4-3+.
What are the key properties of 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 436.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 70293178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).