4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

C23H15F3O5S2 — CID 54585842

IUPAC4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESCS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C23H15F3O5S2/c1-33(29,30)21-12-32-11-20(21)19-10-16(22(27)28)9-15-8-14(4-7-18(15)19)13-2-5-17(6-3-13)31-23(24,25)26/h2-12H,1H3,(H,27,28)
InChIKeyLVZLAIVAPOSHEX-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.24
Rot. Bonds5

About 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (PubChem CID 54585842) has the molecular formula C23H15F3O5S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
PubChem CID54585842
Molecular FormulaC23H15F3O5S2
Molecular Weight492.50 g/mol
Exact Mass492.03
IUPAC Name4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESCS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C23H15F3O5S2/c1-33(29,30)21-12-32-11-20(21)19-10-16(22(27)28)9-15-8-14(4-7-18(15)19)13-2-5-17(6-3-13)31-23(24,25)26/h2-12H,1H3,(H,27,28)
InChIKeyLVZLAIVAPOSHEX-UHFFFAOYSA-N
XLogP6.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (CID 54585842) is 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is CS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc12.
What is the InChIKey of 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is LVZLAIVAPOSHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O5S2/c1-33(29,30)21-12-32-11-20(21)19-10-16(22(27)28)9-15-8-14(4-7-18(15)19)13-2-5-17(6-3-13)31-23(24,25)26/h2-12H,1H3,(H,27,28).
What are the key properties of 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 492.50 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 54585842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).