[(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate

C19H24O4S — CID 11110849

IUPAC[(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)C(C)CCc2ccccc2)cc1
InChIInChI=1S/C19H24O4S/c1-15-8-12-18(13-9-15)24(21,22)23-14-19(20)16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16,19-20H,10-11,14H2,1-2H3/t16?,19-/m0/s1
InChIKeyUOAAMCCGMCKZTL-CVMIBEPCSA-N
MW348.46 g/mol
LogP3.33
Rot. Bonds8

About [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate

[(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate (PubChem CID 11110849) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
PubChem CID11110849
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name[(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)C(C)CCc2ccccc2)cc1
InChIInChI=1S/C19H24O4S/c1-15-8-12-18(13-9-15)24(21,22)23-14-19(20)16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16,19-20H,10-11,14H2,1-2H3/t16?,19-/m0/s1
InChIKeyUOAAMCCGMCKZTL-CVMIBEPCSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl p-toluenesulfonate
CID 13722
sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
Benzenepropanol, gamma-phenyl-, 1-(4-methylbenzenesulfonate)
CID 22225869
(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
CID 10934531
4-(4-Methylsulfonylphenyl)-5,5-diphenylpent-4-en-1-ol
CID 155541121
Hexane-1,6-diyl bis(4-methylbenzenesulfonate)
CID 224704
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate
CID 329519
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
(3-Hydroxycyclobutyl)methyl 4-methylbenzene-1-sulfonate
CID 89963196
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate (CID 11110849) is [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)C(C)CCc2ccccc2)cc1.
What is the InChIKey of [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate?
The InChIKey is UOAAMCCGMCKZTL-CVMIBEPCSA-N. The full InChI is InChI=1S/C19H24O4S/c1-15-8-12-18(13-9-15)24(21,22)23-14-19(20)16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16,19-20H,10-11,14H2,1-2H3/t16?,19-/m0/s1.
What are the key properties of [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate?
[(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate has a molecular weight of 348.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-methyl-5-phenylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11110849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).