4-methylbenzenesulfonic acid;undecan-1-ol

C18H32O4S — CID 71361989

IUPAC4-methylbenzenesulfonic acid;undecan-1-ol
SMILESCCCCCCCCCCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H24O.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12;1-6-2-4-7(5-3-6)11(8,9)10/h12H,2-11H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyJHHMCLBLKRAXIW-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.75
Rot. Bonds10

About 4-methylbenzenesulfonic acid;undecan-1-ol

4-methylbenzenesulfonic acid;undecan-1-ol (PubChem CID 71361989) has the molecular formula C18H32O4S and a molecular weight of 344.52 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;undecan-1-ol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;undecan-1-ol
PubChem CID71361989
Molecular FormulaC18H32O4S
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Name4-methylbenzenesulfonic acid;undecan-1-ol
SMILESCCCCCCCCCCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H24O.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12;1-6-2-4-7(5-3-6)11(8,9)10/h12H,2-11H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyJHHMCLBLKRAXIW-UHFFFAOYSA-N
XLogP4.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 71442246
4-methylbenzenesulfonic acid;octadecanamide
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4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
CID 173074049
CID 173074049
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
4-methylbenzenesulfonic acid;3-trimethylsilylpropan-1-ol
CID 71319867
4-methylbenzenesulfonic acid
CID 157221593
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;undecan-1-ol?
The IUPAC name of 4-methylbenzenesulfonic acid;undecan-1-ol (CID 71361989) is 4-methylbenzenesulfonic acid;undecan-1-ol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;undecan-1-ol?
The canonical SMILES for 4-methylbenzenesulfonic acid;undecan-1-ol is CCCCCCCCCCCO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;undecan-1-ol?
The InChIKey is JHHMCLBLKRAXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12;1-6-2-4-7(5-3-6)11(8,9)10/h12H,2-11H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;undecan-1-ol?
4-methylbenzenesulfonic acid;undecan-1-ol has a molecular weight of 344.52 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;undecan-1-ol is sourced from PubChem (CID 71361989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).