(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate

C15H22O4S — CID 118011189

IUPAC(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate
SMILESC=C(C)CC(OS(=O)(=O)c1ccc(C)cc1)C(C)(C)O
InChIInChI=1S/C15H22O4S/c1-11(2)10-14(15(4,5)16)19-20(17,18)13-8-6-12(3)7-9-13/h6-9,14,16H,1,10H2,2-5H3
InChIKeyLOYYHNROWJTMGZ-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.81
Rot. Bonds6

About (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate

(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate (PubChem CID 118011189) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate
PubChem CID118011189
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate
SMILESC=C(C)CC(OS(=O)(=O)c1ccc(C)cc1)C(C)(C)O
InChIInChI=1S/C15H22O4S/c1-11(2)10-14(15(4,5)16)19-20(17,18)13-8-6-12(3)7-9-13/h6-9,14,16H,1,10H2,2-5H3
InChIKeyLOYYHNROWJTMGZ-UHFFFAOYSA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.81
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)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate
CID 100987257
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
CID 173064331
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
CID 175398336
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate (CID 118011189) is (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate is C=C(C)CC(OS(=O)(=O)c1ccc(C)cc1)C(C)(C)O.
What is the InChIKey of (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate?
The InChIKey is LOYYHNROWJTMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-11(2)10-14(15(4,5)16)19-20(17,18)13-8-6-12(3)7-9-13/h6-9,14,16H,1,10H2,2-5H3.
What are the key properties of (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate?
(2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate has a molecular weight of 298.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,5-dimethylhex-5-en-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 118011189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).