6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid

C18H14O4S — CID 101126034

IUPAC6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2ccc3cc(C(=O)O)ccc3c2)cc1
InChIInChI=1S/C18H14O4S/c1-12-2-7-16(8-3-12)23(21,22)17-9-6-13-10-15(18(19)20)5-4-14(13)11-17/h2-11H,1H3,(H,19,20)
InChIKeyKFIFEXSCPVSUIA-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.68
Rot. Bonds3

About 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid

6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid (PubChem CID 101126034) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid
PubChem CID101126034
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2ccc3cc(C(=O)O)ccc3c2)cc1
InChIInChI=1S/C18H14O4S/c1-12-2-7-16(8-3-12)23(21,22)17-9-6-13-10-15(18(19)20)5-4-14(13)11-17/h2-11H,1H3,(H,19,20)
InChIKeyKFIFEXSCPVSUIA-UHFFFAOYSA-N
XLogP3.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid?
The IUPAC name of 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid (CID 101126034) is 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid?
The canonical SMILES for 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid is Cc1ccc(S(=O)(=O)c2ccc3cc(C(=O)O)ccc3c2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid?
The InChIKey is KFIFEXSCPVSUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c1-12-2-7-16(8-3-12)23(21,22)17-9-6-13-10-15(18(19)20)5-4-14(13)11-17/h2-11H,1H3,(H,19,20).
What are the key properties of 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid?
6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 101126034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).