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

C25H17F3O3S — CID 59590472

IUPAC6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCS(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F3O3S/c1-32(31)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15/h2-14H,1H3,(H,29,30)
InChIKeyKZXDNFJYHAFVBO-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.63
Rot. Bonds4

About 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 59590472) has the molecular formula C25H17F3O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID59590472
Molecular FormulaC25H17F3O3S
Molecular Weight454.47 g/mol
Exact Mass454.09
IUPAC Name6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCS(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F3O3S/c1-32(31)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15/h2-14H,1H3,(H,29,30)
InChIKeyKZXDNFJYHAFVBO-UHFFFAOYSA-N
XLogP6.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 59590472) is 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CS(=O)c1cc2c(-c3ccccc3)cc(C(=O)O)cc2cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is KZXDNFJYHAFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O3S/c1-32(31)23-14-21-17(12-22(23)16-7-9-19(10-8-16)25(26,27)28)11-18(24(29)30)13-20(21)15-5-3-2-4-6-15/h2-14H,1H3,(H,29,30).
What are the key properties of 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 454.47 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfinyl-4-phenyl-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 59590472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).