methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate

C17H26O7S — CID 10833240

IUPACmethyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate
SMILESCOC(=O)CCCCCOC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O7S/c1-14-7-9-16(10-8-14)25(20,21)24-13-15(18)12-23-11-5-3-4-6-17(19)22-2/h7-10,15,18H,3-6,11-13H2,1-2H3/t15-/m1/s1
InChIKeyNXCLLMDSLUKHGR-OAHLLOKOSA-N
MW374.46 g/mol
LogP1.81
Rot. Bonds12

About methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate

methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate (PubChem CID 10833240) has the molecular formula C17H26O7S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate
PubChem CID10833240
Molecular FormulaC17H26O7S
Molecular Weight374.46 g/mol
Exact Mass374.14
IUPAC Namemethyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate
SMILESCOC(=O)CCCCCOC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O7S/c1-14-7-9-16(10-8-14)25(20,21)24-13-15(18)12-23-11-5-3-4-6-17(19)22-2/h7-10,15,18H,3-6,11-13H2,1-2H3/t15-/m1/s1
InChIKeyNXCLLMDSLUKHGR-OAHLLOKOSA-N
XLogP1.81
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
CID 11043905
Methyl 2-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropanoate
CID 595528
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486
Glycerol 1,2-(di-11-bromoundecanoate)-3-(4-toluenesulfonate)
CID 54035501
Methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154713639
4-Fluoro-6-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 154715562
Methyl 10-(4-methylphenyl)sulfonyloxydecanoate
CID 12573343

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate?
The IUPAC name of methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate (CID 10833240) is methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate.
What is the SMILES notation for methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate?
The canonical SMILES for methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate is COC(=O)CCCCCOC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate?
The InChIKey is NXCLLMDSLUKHGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26O7S/c1-14-7-9-16(10-8-14)25(20,21)24-13-15(18)12-23-11-5-3-4-6-17(19)22-2/h7-10,15,18H,3-6,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate?
methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate has a molecular weight of 374.46 g/mol, XLogP of 1.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]hexanoate is sourced from PubChem (CID 10833240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).