2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid

C26H22O6S — CID 10917562

IUPAC2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)O)cc2)cc1
InChIInChI=1S/C26H22O6S/c1-31-21-11-6-18(7-12-21)19-8-13-22(14-9-19)33(29,30)17-16-32-24-15-10-20-4-2-3-5-23(20)25(24)26(27)28/h2-15H,16-17H2,1H3,(H,27,28)
InChIKeyDXMHLHOVTXIBAT-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.07
Rot. Bonds8

About 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid

2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid (PubChem CID 10917562) has the molecular formula C26H22O6S and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid
PubChem CID10917562
Molecular FormulaC26H22O6S
Molecular Weight462.52 g/mol
Exact Mass462.11
IUPAC Name2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)O)cc2)cc1
InChIInChI=1S/C26H22O6S/c1-31-21-11-6-18(7-12-21)19-8-13-22(14-9-19)33(29,30)17-16-32-24-15-10-20-4-2-3-5-23(20)25(24)26(27)28/h2-15H,16-17H2,1H3,(H,27,28)
InChIKeyDXMHLHOVTXIBAT-UHFFFAOYSA-N
XLogP5.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid (CID 10917562) is 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid is COc1ccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid?
The InChIKey is DXMHLHOVTXIBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6S/c1-31-21-11-6-18(7-12-21)19-8-13-22(14-9-19)33(29,30)17-16-32-24-15-10-20-4-2-3-5-23(20)25(24)26(27)28/h2-15H,16-17H2,1H3,(H,27,28).
What are the key properties of 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid?
2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid has a molecular weight of 462.52 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid is sourced from PubChem (CID 10917562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).