(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid

C19H30O5S — CID 154067831

IUPAC(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid
SMILESCCCCC[C@H](C)C[C@H](COS(=O)(=O)c1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C19H30O5S/c1-4-5-6-7-16(3)12-17(13-19(20)21)14-24-25(22,23)18-10-8-15(2)9-11-18/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyYGPOOMDKXSNNNZ-IRXDYDNUSA-N
MW370.51 g/mol
LogP4.40
Rot. Bonds12

About (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid

(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid (PubChem CID 154067831) has the molecular formula C19H30O5S and a molecular weight of 370.51 g/mol. Its IUPAC name is (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid.

Molecular Properties

Compound Name(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid
PubChem CID154067831
Molecular FormulaC19H30O5S
Molecular Weight370.51 g/mol
Exact Mass370.18
IUPAC Name(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid
SMILESCCCCC[C@H](C)C[C@H](COS(=O)(=O)c1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C19H30O5S/c1-4-5-6-7-16(3)12-17(13-19(20)21)14-24-25(22,23)18-10-8-15(2)9-11-18/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyYGPOOMDKXSNNNZ-IRXDYDNUSA-N
XLogP4.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
CID 71750615
2-decyloctadecyl benzenesulfonate
CID 174791490
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954
1-(4-methylphenyl)sulfonyloxybutan-2-yl pentanoate
CID 118137670

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid?
The IUPAC name of (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid (CID 154067831) is (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid.
What is the SMILES notation for (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid?
The canonical SMILES for (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid is CCCCC[C@H](C)C[C@H](COS(=O)(=O)c1ccc(C)cc1)CC(=O)O.
What is the InChIKey of (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid?
The InChIKey is YGPOOMDKXSNNNZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30O5S/c1-4-5-6-7-16(3)12-17(13-19(20)21)14-24-25(22,23)18-10-8-15(2)9-11-18/h8-11,16-17H,4-7,12-14H2,1-3H3,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid?
(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid has a molecular weight of 370.51 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid is sourced from PubChem (CID 154067831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).