7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid

C27H24O5S — CID 42630803

IUPAC7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C27H24O5S/c1-17-5-4-6-18(2)26(17)16-32-22-9-12-24-20(14-22)13-21(27(28)29)15-25(24)19-7-10-23(11-8-19)33(3,30)31/h4-15H,16H2,1-3H3,(H,28,29)
InChIKeyULTYPPRAODPPDK-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.80
Rot. Bonds6

About 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid

7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid (PubChem CID 42630803) has the molecular formula C27H24O5S and a molecular weight of 460.55 g/mol. Its IUPAC name is 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
PubChem CID42630803
Molecular FormulaC27H24O5S
Molecular Weight460.55 g/mol
Exact Mass460.13
IUPAC Name7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
SMILESCc1cccc(C)c1COc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2c1
InChIInChI=1S/C27H24O5S/c1-17-5-4-6-18(2)26(17)16-32-22-9-12-24-20(14-22)13-21(27(28)29)15-25(24)19-7-10-23(11-8-19)33(3,30)31/h4-15H,16H2,1-3H3,(H,28,29)
InChIKeyULTYPPRAODPPDK-UHFFFAOYSA-N
XLogP5.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid (CID 42630803) is 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid is Cc1cccc(C)c1COc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)O)cc2c1.
What is the InChIKey of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid?
The InChIKey is ULTYPPRAODPPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O5S/c1-17-5-4-6-18(2)26(17)16-32-22-9-12-24-20(14-22)13-21(27(28)29)15-25(24)19-7-10-23(11-8-19)33(3,30)31/h4-15H,16H2,1-3H3,(H,28,29).
What are the key properties of 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid?
7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid has a molecular weight of 460.55 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).