oxolan-2-yl 4-methylbenzenesulfonate

C11H14O4S — CID 59606512

IUPACoxolan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCO2)cc1
InChIInChI=1S/C11H14O4S/c1-9-4-6-10(7-5-9)16(12,13)15-11-3-2-8-14-11/h4-7,11H,2-3,8H2,1H3
InChIKeyFDBNBDGIVWUOON-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.84
Rot. Bonds3

About oxolan-2-yl 4-methylbenzenesulfonate

oxolan-2-yl 4-methylbenzenesulfonate (PubChem CID 59606512) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is oxolan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoxolan-2-yl 4-methylbenzenesulfonate
PubChem CID59606512
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Nameoxolan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCO2)cc1
InChIInChI=1S/C11H14O4S/c1-9-4-6-10(7-5-9)16(12,13)15-11-3-2-8-14-11/h4-7,11H,2-3,8H2,1H3
InChIKeyFDBNBDGIVWUOON-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.84
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 oxolan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of oxolan-2-yl 4-methylbenzenesulfonate (CID 59606512) is oxolan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for oxolan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for oxolan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCO2)cc1.
What is the InChIKey of oxolan-2-yl 4-methylbenzenesulfonate?
The InChIKey is FDBNBDGIVWUOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9-4-6-10(7-5-9)16(12,13)15-11-3-2-8-14-11/h4-7,11H,2-3,8H2,1H3.
What are the key properties of oxolan-2-yl 4-methylbenzenesulfonate?
oxolan-2-yl 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 59606512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).