[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate

C15H22O4S — CID 135041566

IUPAC[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
SMILESC=CCC[C@H](C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O4S/c1-4-5-6-13(3)15(16)11-19-20(17,18)14-9-7-12(2)8-10-14/h4,7-10,13,15-16H,1,5-6,11H2,2-3H3/t13-,15+/m0/s1
InChIKeyZARVCAMPUMBDOU-DZGCQCFKSA-N
MW298.40 g/mol
LogP2.66
Rot. Bonds8

About [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate

[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate (PubChem CID 135041566) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
PubChem CID135041566
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
SMILESC=CCC[C@H](C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O4S/c1-4-5-6-13(3)15(16)11-19-20(17,18)14-9-7-12(2)8-10-14/h4,7-10,13,15-16H,1,5-6,11H2,2-3H3/t13-,15+/m0/s1
InChIKeyZARVCAMPUMBDOU-DZGCQCFKSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.66
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

[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate
CID 58923582
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate
CID 11211200
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate (CID 135041566) is [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate is C=CCC[C@H](C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate?
The InChIKey is ZARVCAMPUMBDOU-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H22O4S/c1-4-5-6-13(3)15(16)11-19-20(17,18)14-9-7-12(2)8-10-14/h4,7-10,13,15-16H,1,5-6,11H2,2-3H3/t13-,15+/m0/s1.
What are the key properties of [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate?
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate has a molecular weight of 298.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135041566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).