[(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate

C17H24O5S — CID 11782780

IUPAC[(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCC[C@H]1CC(=O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O5S/c1-3-4-5-6-14-11-17(18)22-16(14)12-21-23(19,20)15-9-7-13(2)8-10-15/h7-10,14,16H,3-6,11-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyKVRDRGWEEZUGMQ-GOEBONIOSA-N
MW340.44 g/mol
LogP3.21
Rot. Bonds8

About [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11782780) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11782780
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name[(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCC[C@H]1CC(=O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O5S/c1-3-4-5-6-14-11-17(18)22-16(14)12-21-23(19,20)15-9-7-13(2)8-10-15/h7-10,14,16H,3-6,11-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyKVRDRGWEEZUGMQ-GOEBONIOSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 11782780) is [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate is CCCCC[C@H]1CC(=O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is KVRDRGWEEZUGMQ-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24O5S/c1-3-4-5-6-14-11-17(18)22-16(14)12-21-23(19,20)15-9-7-13(2)8-10-15/h7-10,14,16H,3-6,11-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 340.44 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11782780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).