[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate

C15H21ClO4S — CID 141478983

IUPAC[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
SMILESCC/C=C\C[C@H](Cl)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21ClO4S/c1-3-4-5-6-14(16)15(17)11-20-21(18,19)13-9-7-12(2)8-10-13/h4-5,7-10,14-15,17H,3,6,11H2,1-2H3/b5-4-/t14-,15-/m0/s1
InChIKeyLVYRLXSPECJIPW-VQGNRHNMSA-N
MW332.85 g/mol
LogP3.02
Rot. Bonds8

About [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate

[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate (PubChem CID 141478983) has the molecular formula C15H21ClO4S and a molecular weight of 332.85 g/mol. Its IUPAC name is [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
PubChem CID141478983
Molecular FormulaC15H21ClO4S
Molecular Weight332.85 g/mol
Exact Mass332.08
IUPAC Name[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
SMILESCC/C=C\C[C@H](Cl)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21ClO4S/c1-3-4-5-6-14(16)15(17)11-20-21(18,19)13-9-7-12(2)8-10-13/h4-5,7-10,14-15,17H,3,6,11H2,1-2H3/b5-4-/t14-,15-/m0/s1
InChIKeyLVYRLXSPECJIPW-VQGNRHNMSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(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
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate
CID 169074608
[(Z)-2-hydroxy-5-trimethylsilylpent-4-enyl] 4-methylbenzenesulfonate
CID 11012898
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282

Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate (CID 141478983) is [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate is CC/C=C\C[C@H](Cl)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate?
The InChIKey is LVYRLXSPECJIPW-VQGNRHNMSA-N. The full InChI is InChI=1S/C15H21ClO4S/c1-3-4-5-6-14(16)15(17)11-20-21(18,19)13-9-7-12(2)8-10-13/h4-5,7-10,14-15,17H,3,6,11H2,1-2H3/b5-4-/t14-,15-/m0/s1.
What are the key properties of [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate?
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate has a molecular weight of 332.85 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 141478983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).