[(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate

C15H20O4S — CID 137487121

IUPAC[(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate
SMILESC=CC[C@H](C=O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H20O4S/c1-5-6-14(9-16)10-19-20(17,18)15-12(3)7-11(2)8-13(15)4/h5,7-9,14H,1,6,10H2,2-4H3/t14-/m1/s1
InChIKeyQCGOJYOAOKNDOV-CQSZACIVSA-N
MW296.39 g/mol
LogP2.71
Rot. Bonds7

About [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate

[(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 137487121) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID137487121
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name[(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate
SMILESC=CC[C@H](C=O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H20O4S/c1-5-6-14(9-16)10-19-20(17,18)15-12(3)7-11(2)8-13(15)4/h5,7-9,14H,1,6,10H2,2-4H3/t14-/m1/s1
InChIKeyQCGOJYOAOKNDOV-CQSZACIVSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-3-[(4-methylbenzenesulfonyl)oxy]propanal
CID 12841992
Cycloserine Impurity 16
CID 13950729
6-Oxohexyl 4-methylbenzenesulfonate
CID 14247643
Ethyl 2,4-dimethylbenzenesulfonate
CID 14812363
5-Tosyloxypentanal
CID 85657027
[(2S)-2-methyl-3-oxopropyl] 4-methylbenzenesulfonate
CID 11791353
[(3R)-2,3-dimethyl-5-oxopentyl] 4-methylbenzenesulfonate
CID 11953530
(1-Deuterio-3-oxobutyl) 4-methylbenzenesulfonate
CID 11492465
Ethyl 2,4,6-trimethylbenzenesulfinate
CID 121218737
2,2-Dimethyl-3-oxobutyl 4-methylbenzene-1-sulfonate
CID 12590017
2-Oxopentyl 2,4,6-trimethylbenzenesulfonate
CID 13003238
(4-Methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate
CID 13003285

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate (CID 137487121) is [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate is C=CC[C@H](C=O)COS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is QCGOJYOAOKNDOV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20O4S/c1-5-6-14(9-16)10-19-20(17,18)15-12(3)7-11(2)8-13(15)4/h5,7-9,14H,1,6,10H2,2-4H3/t14-/m1/s1.
What are the key properties of [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate?
[(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 296.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 137487121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).