[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate

C14H22O3S — CID 71750615

IUPAC[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])([2H])[C@H](CCCC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O3S/c1-4-5-6-13(3)11-17-18(15,16)14-9-7-12(2)8-10-14/h7-10,13H,4-6,11H2,1-3H3/t13-/m1/s1/i3D3
InChIKeyAOWAQOSWMSVFSV-HPABDLATSA-N
MW273.41 g/mol
LogP3.53
Rot. Bonds8

About [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate

[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate (PubChem CID 71750615) has the molecular formula C14H22O3S and a molecular weight of 273.41 g/mol. Its IUPAC name is [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
PubChem CID71750615
Molecular FormulaC14H22O3S
Molecular Weight273.41 g/mol
Exact Mass273.15
IUPAC Name[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])([2H])[C@H](CCCC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O3S/c1-4-5-6-13(3)11-17-18(15,16)14-9-7-12(2)8-10-14/h7-10,13H,4-6,11H2,1-3H3/t13-/m1/s1/i3D3
InChIKeyAOWAQOSWMSVFSV-HPABDLATSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid
CID 154067831
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate (CID 71750615) is [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate is [2H]C([2H])([2H])[C@H](CCCC)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate?
The InChIKey is AOWAQOSWMSVFSV-HPABDLATSA-N. The full InChI is InChI=1S/C14H22O3S/c1-4-5-6-13(3)11-17-18(15,16)14-9-7-12(2)8-10-14/h7-10,13H,4-6,11H2,1-3H3/t13-/m1/s1/i3D3.
What are the key properties of [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate?
[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate has a molecular weight of 273.41 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71750615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).