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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Related Compounds

2-[2-(2-methylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 22685904
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CID 43505650
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 20990513
N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine
CID 5073116
2-(2-amino-2-oxoethoxy)naphthalene-1-carboxylic acid
CID 964401
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]naphthalene-1-carboxylic acid
CID 43505649
2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid
CID 52913419
2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid
CID 171648145
1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091

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).