3-naphthalen-2-ylsulfonylpropanoic acid

C13H12O4S — CID 684362

IUPAC3-naphthalen-2-ylsulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H12O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
InChIKeyOSYQPWIOAFNQLP-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.09
Rot. Bonds4

About 3-naphthalen-2-ylsulfonylpropanoic acid

3-naphthalen-2-ylsulfonylpropanoic acid (PubChem CID 684362) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-naphthalen-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-naphthalen-2-ylsulfonylpropanoic acid
PubChem CID684362
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name3-naphthalen-2-ylsulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H12O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
InChIKeyOSYQPWIOAFNQLP-UHFFFAOYSA-N
XLogP2.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-ylsulfonylpropanoic acid?
The IUPAC name of 3-naphthalen-2-ylsulfonylpropanoic acid (CID 684362) is 3-naphthalen-2-ylsulfonylpropanoic acid.
What is the SMILES notation for 3-naphthalen-2-ylsulfonylpropanoic acid?
The canonical SMILES for 3-naphthalen-2-ylsulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-ylsulfonylpropanoic acid?
The InChIKey is OSYQPWIOAFNQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15).
What are the key properties of 3-naphthalen-2-ylsulfonylpropanoic acid?
3-naphthalen-2-ylsulfonylpropanoic acid has a molecular weight of 264.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 684362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).