2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid

C21H18O6S — CID 19004516

IUPAC2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(S(=O)(=O)CCCOc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H18O6S/c22-20(21(23)24)16-7-10-19(11-8-16)28(25,26)13-3-12-27-18-9-6-15-4-1-2-5-17(15)14-18/h1-2,4-11,14H,3,12-13H2,(H,23,24)
InChIKeySALAKMCCODHTFC-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.35
Rot. Bonds8

About 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid

2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid (PubChem CID 19004516) has the molecular formula C21H18O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid
PubChem CID19004516
Molecular FormulaC21H18O6S
Molecular Weight398.44 g/mol
Exact Mass398.08
IUPAC Name2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(S(=O)(=O)CCCOc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H18O6S/c22-20(21(23)24)16-7-10-19(11-8-16)28(25,26)13-3-12-27-18-9-6-15-4-1-2-5-17(15)14-18/h1-2,4-11,14H,3,12-13H2,(H,23,24)
InChIKeySALAKMCCODHTFC-UHFFFAOYSA-N
XLogP3.35
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
CID 173336218
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid
CID 19004425
2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
CID 19004330
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one
CID 20539981
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
2-(3-phenylpropoxy)naphthalene
CID 13432986
2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid
CID 19004356
2-methylidene-12-naphthalen-2-yloxydodecanoic acid
CID 118914918
2-[2-(2-naphthalen-2-yloxyethoxy)-3-pyridinyl]-2-oxoacetic acid
CID 57094274

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid (CID 19004516) is 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(S(=O)(=O)CCCOc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid?
The InChIKey is SALAKMCCODHTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6S/c22-20(21(23)24)16-7-10-19(11-8-16)28(25,26)13-3-12-27-18-9-6-15-4-1-2-5-17(15)14-18/h1-2,4-11,14H,3,12-13H2,(H,23,24).
What are the key properties of 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid?
2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid has a molecular weight of 398.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 19004516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).