2-naphthalen-2-yloxy-2-oxoethanesulfonic acid

C12H10O5S — CID 121308554

IUPAC2-naphthalen-2-yloxy-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)Oc1ccc2ccccc2c1
InChIInChI=1S/C12H10O5S/c13-12(8-18(14,15)16)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,14,15,16)
InChIKeyOAEMYGOZXGIMBH-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.63
Rot. Bonds3

About 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid

2-naphthalen-2-yloxy-2-oxoethanesulfonic acid (PubChem CID 121308554) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-naphthalen-2-yloxy-2-oxoethanesulfonic acid
PubChem CID121308554
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name2-naphthalen-2-yloxy-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)Oc1ccc2ccccc2c1
InChIInChI=1S/C12H10O5S/c13-12(8-18(14,15)16)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,14,15,16)
InChIKeyOAEMYGOZXGIMBH-UHFFFAOYSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-phenoxyethanesulfonic acid
CID 23329753
naphthalen-2-yl 3-aminopropanoate
CID 82113672
naphthalen-2-yl 3-sulfanylpropanoate
CID 169079274
naphthalen-2-yl 4-bromobutanoate
CID 532375
naphthalen-2-yl 2-nitroacetate
CID 139660327
dinaphthalen-2-yl (2S)-2-hydroxybutanedioate
CID 101049041
naphthalen-2-yl 4-chlorobutanoate
CID 532367
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
naphthalen-2-yl 2-(4-ethoxyphenoxy)acetate
CID 19177831
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149
naphthalen-2-yl 2-(2-methoxyphenoxy)acetate
CID 7926826

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid (CID 121308554) is 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)Oc1ccc2ccccc2c1.
What is the InChIKey of 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid?
The InChIKey is OAEMYGOZXGIMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c13-12(8-18(14,15)16)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,14,15,16).
What are the key properties of 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid?
2-naphthalen-2-yloxy-2-oxoethanesulfonic acid has a molecular weight of 266.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yloxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 121308554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).