3-benzylsulfonylnaphthalene-2-carboxylic acid

C18H14O4S — CID 159522049

IUPAC3-benzylsulfonylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H14O4S/c19-18(20)16-10-14-8-4-5-9-15(14)11-17(16)23(21,22)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20)
InChIKeySYMBQOXLZUDQRT-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.51
Rot. Bonds4

About 3-benzylsulfonylnaphthalene-2-carboxylic acid

3-benzylsulfonylnaphthalene-2-carboxylic acid (PubChem CID 159522049) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-benzylsulfonylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-benzylsulfonylnaphthalene-2-carboxylic acid
PubChem CID159522049
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name3-benzylsulfonylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H14O4S/c19-18(20)16-10-14-8-4-5-9-15(14)11-17(16)23(21,22)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20)
InChIKeySYMBQOXLZUDQRT-UHFFFAOYSA-N
XLogP3.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonylnaphthalene-2-carboxylic acid?
The IUPAC name of 3-benzylsulfonylnaphthalene-2-carboxylic acid (CID 159522049) is 3-benzylsulfonylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-benzylsulfonylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3-benzylsulfonylnaphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2cc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-benzylsulfonylnaphthalene-2-carboxylic acid?
The InChIKey is SYMBQOXLZUDQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c19-18(20)16-10-14-8-4-5-9-15(14)11-17(16)23(21,22)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,20).
What are the key properties of 3-benzylsulfonylnaphthalene-2-carboxylic acid?
3-benzylsulfonylnaphthalene-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 159522049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).