[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate

C13H18O4S — CID 10084502

IUPAC[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
SMILESC/C=C\C[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-3-4-5-12(14)10-17-18(15,16)13-8-6-11(2)7-9-13/h3-4,6-9,12,14H,5,10H2,1-2H3/b4-3-/t12-/m1/s1
InChIKeyGYANGPVCFAUORD-VSQXVHSFSA-N
MW270.35 g/mol
LogP2.03
Rot. Bonds6

About [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate

[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate (PubChem CID 10084502) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
PubChem CID10084502
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
SMILESC/C=C\C[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-3-4-5-12(14)10-17-18(15,16)13-8-6-11(2)7-9-13/h3-4,6-9,12,14H,5,10H2,1-2H3/b4-3-/t12-/m1/s1
InChIKeyGYANGPVCFAUORD-VSQXVHSFSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.03
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

[(Z)-2-hydroxy-5-trimethylsilylpent-4-enyl] 4-methylbenzenesulfonate
CID 11012898
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
CID 141478983
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate (CID 10084502) is [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate is C/C=C\C[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is GYANGPVCFAUORD-VSQXVHSFSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-4-5-12(14)10-17-18(15,16)13-8-6-11(2)7-9-13/h3-4,6-9,12,14H,5,10H2,1-2H3/b4-3-/t12-/m1/s1.
What are the key properties of [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate?
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10084502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).