[(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate

C17H28O5S — CID 10980861

IUPAC[(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](OC)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O5S/c1-4-5-6-7-8-17(21-3)16(18)13-22-23(19,20)15-11-9-14(2)10-12-15/h9-12,16-18H,4-8,13H2,1-3H3/t16-,17+/m0/s1
InChIKeyWVSZXWNHXCBGBA-DLBZAZTESA-N
MW344.47 g/mol
LogP3.05
Rot. Bonds11

About [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate

[(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate (PubChem CID 10980861) has the molecular formula C17H28O5S and a molecular weight of 344.47 g/mol. Its IUPAC name is [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate
PubChem CID10980861
Molecular FormulaC17H28O5S
Molecular Weight344.47 g/mol
Exact Mass344.17
IUPAC Name[(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](OC)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O5S/c1-4-5-6-7-8-17(21-3)16(18)13-22-23(19,20)15-11-9-14(2)10-12-15/h9-12,16-18H,4-8,13H2,1-3H3/t16-,17+/m0/s1
InChIKeyWVSZXWNHXCBGBA-DLBZAZTESA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
2-((4-Methylbenzenesulfonyl)oxy)ethan-1-ol
CID 249155
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Glycidyl tosylate
CID 160868
Octadecyl p-Toluenesulfonate
CID 229551
sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
2-(2-(2-(2-Hydroxyethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 13456094
(S)-3-Butene-1,2-diol-1-(p-toluenesulfonate)
CID 7015761
2-(2-Hydroxyethoxy)Ethyl 4-Methylbenzenesulfonate
CID 11253971
2-Methyl-4-[(4-methylbenzenesulfonyl)oxy]butan-2-ol
CID 14001295

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate (CID 10980861) is [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate is CCCCCC[C@@H](OC)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate?
The InChIKey is WVSZXWNHXCBGBA-DLBZAZTESA-N. The full InChI is InChI=1S/C17H28O5S/c1-4-5-6-7-8-17(21-3)16(18)13-22-23(19,20)15-11-9-14(2)10-12-15/h9-12,16-18H,4-8,13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate?
[(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate has a molecular weight of 344.47 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-hydroxy-3-methoxynonyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10980861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).