2-(oxetan-3-ylmethoxy)benzenesulfonic acid

C10H12O5S — CID 175176804

IUPAC2-(oxetan-3-ylmethoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1OCC1COC1
InChIInChI=1S/C10H12O5S/c11-16(12,13)10-4-2-1-3-9(10)15-7-8-5-14-6-8/h1-4,8H,5-7H2,(H,11,12,13)
InChIKeyHLZOTSGGKVKLGP-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.96
Rot. Bonds4

About 2-(oxetan-3-ylmethoxy)benzenesulfonic acid

2-(oxetan-3-ylmethoxy)benzenesulfonic acid (PubChem CID 175176804) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(oxetan-3-ylmethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-(oxetan-3-ylmethoxy)benzenesulfonic acid
PubChem CID175176804
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-(oxetan-3-ylmethoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1OCC1COC1
InChIInChI=1S/C10H12O5S/c11-16(12,13)10-4-2-1-3-9(10)15-7-8-5-14-6-8/h1-4,8H,5-7H2,(H,11,12,13)
InChIKeyHLZOTSGGKVKLGP-UHFFFAOYSA-N
XLogP0.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
3-[(2-methylphenoxy)methyl]oxetane
CID 116820110
2-butoxybenzenesulfonic acid
CID 22564598
2-(1-adamantylmethoxy)benzenesulfonic acid
CID 87413241
2-octadecoxybenzenesulfonic acid
CID 154123523
sodium;hydride;2-(2-sulfophenoxy)benzenesulfonic acid
CID 175093945
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
CID 174951695
4-(oxetan-3-ylmethoxy)-2,3-dihydro-1H-indole
CID 115074368
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
2-carboxyoxybenzenesulfonic acid
CID 18950115
5-fluoro-2-(oxolan-3-ylmethoxy)benzenesulfonamide
CID 62104424
2-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methoxy]benzenesulfonic acid
CID 59844659

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-ylmethoxy)benzenesulfonic acid?
The IUPAC name of 2-(oxetan-3-ylmethoxy)benzenesulfonic acid (CID 175176804) is 2-(oxetan-3-ylmethoxy)benzenesulfonic acid.
What is the SMILES notation for 2-(oxetan-3-ylmethoxy)benzenesulfonic acid?
The canonical SMILES for 2-(oxetan-3-ylmethoxy)benzenesulfonic acid is O=S(=O)(O)c1ccccc1OCC1COC1.
What is the InChIKey of 2-(oxetan-3-ylmethoxy)benzenesulfonic acid?
The InChIKey is HLZOTSGGKVKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c11-16(12,13)10-4-2-1-3-9(10)15-7-8-5-14-6-8/h1-4,8H,5-7H2,(H,11,12,13).
What are the key properties of 2-(oxetan-3-ylmethoxy)benzenesulfonic acid?
2-(oxetan-3-ylmethoxy)benzenesulfonic acid has a molecular weight of 244.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-ylmethoxy)benzenesulfonic acid is sourced from PubChem (CID 175176804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).