oxetan-3-yl 4-methylbenzenesulfonate

C10H12O4S — CID 13153907

IUPACoxetan-3-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC2)cc1
InChIInChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-9-6-13-7-9/h2-5,9H,6-7H2,1H3
InChIKeyUMFWNFVHKAJOSE-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.10
Rot. Bonds3

About oxetan-3-yl 4-methylbenzenesulfonate

oxetan-3-yl 4-methylbenzenesulfonate (PubChem CID 13153907) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is oxetan-3-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoxetan-3-yl 4-methylbenzenesulfonate
PubChem CID13153907
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Nameoxetan-3-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC2)cc1
InChIInChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-9-6-13-7-9/h2-5,9H,6-7H2,1H3
InChIKeyUMFWNFVHKAJOSE-UHFFFAOYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-methylbenzenesulfonate?
The IUPAC name of oxetan-3-yl 4-methylbenzenesulfonate (CID 13153907) is oxetan-3-yl 4-methylbenzenesulfonate.
What is the SMILES notation for oxetan-3-yl 4-methylbenzenesulfonate?
The canonical SMILES for oxetan-3-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2COC2)cc1.
What is the InChIKey of oxetan-3-yl 4-methylbenzenesulfonate?
The InChIKey is UMFWNFVHKAJOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-9-6-13-7-9/h2-5,9H,6-7H2,1H3.
What are the key properties of oxetan-3-yl 4-methylbenzenesulfonate?
oxetan-3-yl 4-methylbenzenesulfonate has a molecular weight of 228.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 13153907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).