2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid

C15H18O7S — CID 165013329

IUPAC2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OC1CCCc2c(OCC3CO3)cccc21
InChIInChI=1S/C15H18O7S/c16-15(9-23(17,18)19)22-14-6-2-3-11-12(14)4-1-5-13(11)21-8-10-7-20-10/h1,4-5,10,14H,2-3,6-9H2,(H,17,18,19)
InChIKeySGOYMIGEMCMKTJ-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.27
Rot. Bonds6

About 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid

2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 165013329) has the molecular formula C15H18O7S and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID165013329
Molecular FormulaC15H18O7S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OC1CCCc2c(OCC3CO3)cccc21
InChIInChI=1S/C15H18O7S/c16-15(9-23(17,18)19)22-14-6-2-3-11-12(14)4-1-5-13(11)21-8-10-7-20-10/h1,4-5,10,14H,2-3,6-9H2,(H,17,18,19)
InChIKeySGOYMIGEMCMKTJ-UHFFFAOYSA-N
XLogP1.27
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid (CID 165013329) is 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)OC1CCCc2c(OCC3CO3)cccc21.
What is the InChIKey of 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is SGOYMIGEMCMKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7S/c16-15(9-23(17,18)19)22-14-6-2-3-11-12(14)4-1-5-13(11)21-8-10-7-20-10/h1,4-5,10,14H,2-3,6-9H2,(H,17,18,19).
What are the key properties of 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid?
2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 342.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 165013329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).