[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate

C12H16O4S — CID 132553821

IUPAC[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@H](O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-3-11(13)8-9-16-17(14,15)12-6-4-10(2)5-7-12/h3-7,11,13H,1,8-9H2,2H3/t11-/m0/s1
InChIKeyIMOXHPJENZGKGR-NSHDSACASA-N
MW256.32 g/mol
LogP1.64
Rot. Bonds6

About [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate

[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 132553821) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
PubChem CID132553821
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@H](O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-3-11(13)8-9-16-17(14,15)12-6-4-10(2)5-7-12/h3-7,11,13H,1,8-9H2,2H3/t11-/m0/s1
InChIKeyIMOXHPJENZGKGR-NSHDSACASA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate
CID 169074608
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate
CID 57003197
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate (CID 132553821) is [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate is C=C[C@H](O)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is IMOXHPJENZGKGR-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-11(13)8-9-16-17(14,15)12-6-4-10(2)5-7-12/h3-7,11,13H,1,8-9H2,2H3/t11-/m0/s1.
What are the key properties of [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate?
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 132553821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).