4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C25H17F3O2S — CID 143812764

IUPAC4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C25H17F3O2S/c1-31-21-9-4-16(5-10-21)23-14-19(24(29)30)13-18-12-17(6-11-22(18)23)15-2-7-20(8-3-15)25(26,27)28/h2-14H,1H3,(H,29,30)
InChIKeyZVTMWCDFZXKGNX-UHFFFAOYSA-N
MW438.47 g/mol
LogP7.61
Rot. Bonds4

About 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 143812764) has the molecular formula C25H17F3O2S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID143812764
Molecular FormulaC25H17F3O2S
Molecular Weight438.47 g/mol
Exact Mass438.09
IUPAC Name4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C25H17F3O2S/c1-31-21-9-4-16(5-10-21)23-14-19(24(29)30)13-18-12-17(6-11-22(18)23)15-2-7-20(8-3-15)25(26,27)28/h2-14H,1H3,(H,29,30)
InChIKeyZVTMWCDFZXKGNX-UHFFFAOYSA-N
XLogP7.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
MM 11253
CID 10389639
6-(1,2,3,4-Tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acid
CID 135754
3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-[2,2'-binaphthalene]-6-carboxylic acid
CID 11740036
(R)-4-(4-(2,2-difluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630568
(R)-4-(4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630802
5-Methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 44284813
Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)thio)-
CID 3025917
4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthylthio)benzoic acid
CID 3025918
4'-(Methylthio)(1,1'-biphenyl)-3-carboxylic acid
CID 2760067
CD2314
CID 15293210
4-(2,2-Dimethyl-4-p-tolyl-2H-1-thia-anthracen-6-yl)-benzoic acid
CID 10478196

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 143812764) is 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CSc1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is ZVTMWCDFZXKGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O2S/c1-31-21-9-4-16(5-10-21)23-14-19(24(29)30)13-18-12-17(6-11-22(18)23)15-2-7-20(8-3-15)25(26,27)28/h2-14H,1H3,(H,29,30).
What are the key properties of 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 438.47 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 143812764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).