[5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate

C18H19FO4S — CID 13151494

IUPAC[5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H19FO4S/c1-13-2-8-17(9-3-13)24(20,21)23-12-14-10-18(22-11-14)15-4-6-16(19)7-5-15/h2-9,14,18H,10-12H2,1H3
InChIKeyBHPDHNQKHAJEBJ-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.62
Rot. Bonds5

About [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate

[5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 13151494) has the molecular formula C18H19FO4S and a molecular weight of 350.41 g/mol. Its IUPAC name is [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID13151494
Molecular FormulaC18H19FO4S
Molecular Weight350.41 g/mol
Exact Mass350.10
IUPAC Name[5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H19FO4S/c1-13-2-8-17(9-3-13)24(20,21)23-12-14-10-18(22-11-14)15-4-6-16(19)7-5-15/h2-9,14,18H,10-12H2,1H3
InChIKeyBHPDHNQKHAJEBJ-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.62
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 [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate (CID 13151494) is [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BHPDHNQKHAJEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO4S/c1-13-2-8-17(9-3-13)24(20,21)23-12-14-10-18(22-11-14)15-4-6-16(19)7-5-15/h2-9,14,18H,10-12H2,1H3.
What are the key properties of [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate?
[5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 350.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13151494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).