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

C18H26O5S — CID 11078742

IUPAC2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCCCCC[C@H]1CC(=O)O[C@@H]1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O5S/c1-3-4-5-6-15-13-18(19)23-17(15)11-12-22-24(20,21)16-9-7-14(2)8-10-16/h7-10,15,17H,3-6,11-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyNDYSAHKUJHQJLJ-DOTOQJQBSA-N
MW354.47 g/mol
LogP3.60
Rot. Bonds9

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

2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 11078742) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID11078742
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCCCCC[C@H]1CC(=O)O[C@@H]1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O5S/c1-3-4-5-6-15-13-18(19)23-17(15)11-12-22-24(20,21)16-9-7-14(2)8-10-16/h7-10,15,17H,3-6,11-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyNDYSAHKUJHQJLJ-DOTOQJQBSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.60
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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Related Compounds

Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-(4-Sulfophenyl)butyrate
CID 46173017
trans-Dihydrorofecoxib
CID 44323766
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate (CID 11078742) is 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate is CCCCC[C@H]1CC(=O)O[C@@H]1CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is NDYSAHKUJHQJLJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26O5S/c1-3-4-5-6-15-13-18(19)23-17(15)11-12-22-24(20,21)16-9-7-14(2)8-10-16/h7-10,15,17H,3-6,11-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 354.47 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-5-oxo-3-pentyloxolan-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11078742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).