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

C23H15F3O4S2 — CID 54583937

IUPAC4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C23H15F3O4S2/c1-32(29,30)21-12-31-11-20(21)19-10-16(22(27)28)9-15-8-14(4-7-18(15)19)13-2-5-17(6-3-13)23(24,25)26/h2-12H,1H3,(H,27,28)
InChIKeyFHMKKRBKVCSGEH-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.36
Rot. Bonds4

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

4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 54583937) has the molecular formula C23H15F3O4S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID54583937
Molecular FormulaC23H15F3O4S2
Molecular Weight476.50 g/mol
Exact Mass476.04
IUPAC Name4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C23H15F3O4S2/c1-32(29,30)21-12-31-11-20(21)19-10-16(22(27)28)9-15-8-14(4-7-18(15)19)13-2-5-17(6-3-13)23(24,25)26/h2-12H,1H3,(H,27,28)
InChIKeyFHMKKRBKVCSGEH-UHFFFAOYSA-N
XLogP6.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 54583937) is 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is FHMKKRBKVCSGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4S2/c1-32(29,30)21-12-31-11-20(21)19-10-16(22(27)28)9-15-8-14(4-7-18(15)19)13-2-5-17(6-3-13)23(24,25)26/h2-12H,1H3,(H,27,28).
What are the key properties of 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 476.50 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 54583937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).