decan-4-ol;4-methylbenzenesulfonic acid

C17H30O4S — CID 71369970

IUPACdecan-4-ol;4-methylbenzenesulfonic acid
SMILESCCCCCCC(O)CCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H22O.C7H8O3S/c1-3-5-6-7-9-10(11)8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h10-11H,3-9H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyVSFCAODXNIEYNH-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.36
Rot. Bonds8

About decan-4-ol;4-methylbenzenesulfonic acid

decan-4-ol;4-methylbenzenesulfonic acid (PubChem CID 71369970) has the molecular formula C17H30O4S and a molecular weight of 330.49 g/mol. Its IUPAC name is decan-4-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namedecan-4-ol;4-methylbenzenesulfonic acid
PubChem CID71369970
Molecular FormulaC17H30O4S
Molecular Weight330.49 g/mol
Exact Mass330.19
IUPAC Namedecan-4-ol;4-methylbenzenesulfonic acid
SMILESCCCCCCC(O)CCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H22O.C7H8O3S/c1-3-5-6-7-9-10(11)8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h10-11H,3-9H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyVSFCAODXNIEYNH-UHFFFAOYSA-N
XLogP4.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.36
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

heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
CID 173074049
CID 173074049
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
CID 174992090
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
CID 88693711
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924

Frequently Asked Questions

What is the IUPAC name of decan-4-ol;4-methylbenzenesulfonic acid?
The IUPAC name of decan-4-ol;4-methylbenzenesulfonic acid (CID 71369970) is decan-4-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for decan-4-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for decan-4-ol;4-methylbenzenesulfonic acid is CCCCCCC(O)CCC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of decan-4-ol;4-methylbenzenesulfonic acid?
The InChIKey is VSFCAODXNIEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C7H8O3S/c1-3-5-6-7-9-10(11)8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h10-11H,3-9H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of decan-4-ol;4-methylbenzenesulfonic acid?
decan-4-ol;4-methylbenzenesulfonic acid has a molecular weight of 330.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-4-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71369970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).