5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid

C36H28O4S — CID 159040266

IUPAC5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(CCc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C36H28O4S/c37-36(38)35-23-31(18-19-32(35)24-41(39,40)33-21-20-26-6-1-2-8-30(26)22-33)27-15-12-25(13-16-27)14-17-29-10-5-9-28-7-3-4-11-34(28)29/h1-13,15-16,18-23H,14,17,24H2,(H,37,38)
InChIKeyOKPVTXPDZCZJMD-UHFFFAOYSA-N
MW556.68 g/mol
LogP8.12
Rot. Bonds8

About 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid

5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid (PubChem CID 159040266) has the molecular formula C36H28O4S and a molecular weight of 556.68 g/mol. Its IUPAC name is 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid
PubChem CID159040266
Molecular FormulaC36H28O4S
Molecular Weight556.68 g/mol
Exact Mass556.17
IUPAC Name5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(CCc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C36H28O4S/c37-36(38)35-23-31(18-19-32(35)24-41(39,40)33-21-20-26-6-1-2-8-30(26)22-33)27-15-12-25(13-16-27)14-17-29-10-5-9-28-7-3-4-11-34(28)29/h1-13,15-16,18-23H,14,17,24H2,(H,37,38)
InChIKeyOKPVTXPDZCZJMD-UHFFFAOYSA-N
XLogP8.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid?
The IUPAC name of 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid (CID 159040266) is 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid?
The canonical SMILES for 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid is O=C(O)c1cc(-c2ccc(CCc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid?
The InChIKey is OKPVTXPDZCZJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O4S/c37-36(38)35-23-31(18-19-32(35)24-41(39,40)33-21-20-26-6-1-2-8-30(26)22-33)27-15-12-25(13-16-27)14-17-29-10-5-9-28-7-3-4-11-34(28)29/h1-13,15-16,18-23H,14,17,24H2,(H,37,38).
What are the key properties of 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid?
5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid has a molecular weight of 556.68 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 159040266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).