4-(quinolin-8-ylsulfonylmethyl)benzoic acid

C17H13NO4S — CID 59634871

IUPAC4-(quinolin-8-ylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C17H13NO4S/c19-17(20)14-8-6-12(7-9-14)11-23(21,22)15-5-1-3-13-4-2-10-18-16(13)15/h1-10H,11H2,(H,19,20)
InChIKeyBKZNQXCJZPLJFT-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.91
Rot. Bonds4

About 4-(quinolin-8-ylsulfonylmethyl)benzoic acid

4-(quinolin-8-ylsulfonylmethyl)benzoic acid (PubChem CID 59634871) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-(quinolin-8-ylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(quinolin-8-ylsulfonylmethyl)benzoic acid
PubChem CID59634871
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name4-(quinolin-8-ylsulfonylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C17H13NO4S/c19-17(20)14-8-6-12(7-9-14)11-23(21,22)15-5-1-3-13-4-2-10-18-16(13)15/h1-10H,11H2,(H,19,20)
InChIKeyBKZNQXCJZPLJFT-UHFFFAOYSA-N
XLogP2.91
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(quinolin-8-ylsulfonylmethyl)benzoic acid?
The IUPAC name of 4-(quinolin-8-ylsulfonylmethyl)benzoic acid (CID 59634871) is 4-(quinolin-8-ylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 4-(quinolin-8-ylsulfonylmethyl)benzoic acid?
The canonical SMILES for 4-(quinolin-8-ylsulfonylmethyl)benzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of 4-(quinolin-8-ylsulfonylmethyl)benzoic acid?
The InChIKey is BKZNQXCJZPLJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-17(20)14-8-6-12(7-9-14)11-23(21,22)15-5-1-3-13-4-2-10-18-16(13)15/h1-10H,11H2,(H,19,20).
What are the key properties of 4-(quinolin-8-ylsulfonylmethyl)benzoic acid?
4-(quinolin-8-ylsulfonylmethyl)benzoic acid has a molecular weight of 327.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-8-ylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 59634871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).