methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate

C17H26O5S — CID 14464506

IUPACmethyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate
SMILESCC[C@@H](CCCCC(=O)OC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O5S/c1-4-15(7-5-6-8-17(18)21-3)13-22-23(19,20)16-11-9-14(2)10-12-16/h9-12,15H,4-8,13H2,1-3H3/t15-/m0/s1
InChIKeyDLAZEXHHBXCGFY-HNNXBMFYSA-N
MW342.46 g/mol
LogP3.46
Rot. Bonds10

About methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate

methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate (PubChem CID 14464506) has the molecular formula C17H26O5S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate.

Molecular Properties

Compound Namemethyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate
PubChem CID14464506
Molecular FormulaC17H26O5S
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Namemethyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate
SMILESCC[C@@H](CCCCC(=O)OC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O5S/c1-4-15(7-5-6-8-17(18)21-3)13-22-23(19,20)16-11-9-14(2)10-12-16/h9-12,15H,4-8,13H2,1-3H3/t15-/m0/s1
InChIKeyDLAZEXHHBXCGFY-HNNXBMFYSA-N
XLogP3.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
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

Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
FL-386
CID 134847
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-(4-Sulfophenyl)butyrate
CID 46173017
8-(4-Sulfophenyl)nonanoic acid
CID 102066155
C3-Sulfophenyl alkyl dicarboxylic acid
CID 14921177
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938
8-(4-Sulfophenyl)octanoic acid
CID 53987276

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate?
The IUPAC name of methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate (CID 14464506) is methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate.
What is the SMILES notation for methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate?
The canonical SMILES for methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate is CC[C@@H](CCCCC(=O)OC)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate?
The InChIKey is DLAZEXHHBXCGFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26O5S/c1-4-15(7-5-6-8-17(18)21-3)13-22-23(19,20)16-11-9-14(2)10-12-16/h9-12,15H,4-8,13H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate?
methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate has a molecular weight of 342.46 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[(4-methylphenyl)sulfonyloxymethyl]octanoate is sourced from PubChem (CID 14464506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).