undecan-1-ol;undecyl 4-methylbenzenesulfonate

C29H54O4S — CID 161348484

IUPACundecan-1-ol;undecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCO.CCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H30O3S.C11H24O/c1-3-4-5-6-7-8-9-10-11-16-21-22(19,20)18-14-12-17(2)13-15-18;1-2-3-4-5-6-7-8-9-10-11-12/h12-15H,3-11,16H2,1-2H3;12H,2-11H2,1H3
InChIKeyVNPSORSXFIPFBJ-UHFFFAOYSA-N
MW498.81 g/mol
LogP8.74
Rot. Bonds21

About undecan-1-ol;undecyl 4-methylbenzenesulfonate

undecan-1-ol;undecyl 4-methylbenzenesulfonate (PubChem CID 161348484) has the molecular formula C29H54O4S and a molecular weight of 498.81 g/mol. Its IUPAC name is undecan-1-ol;undecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameundecan-1-ol;undecyl 4-methylbenzenesulfonate
PubChem CID161348484
Molecular FormulaC29H54O4S
Molecular Weight498.81 g/mol
Exact Mass498.37
IUPAC Nameundecan-1-ol;undecyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCO.CCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H30O3S.C11H24O/c1-3-4-5-6-7-8-9-10-11-16-21-22(19,20)18-14-12-17(2)13-15-18;1-2-3-4-5-6-7-8-9-10-11-12/h12-15H,3-11,16H2,1-2H3;12H,2-11H2,1H3
InChIKeyVNPSORSXFIPFBJ-UHFFFAOYSA-N
XLogP8.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 58.74
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

N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
hexyl 4-bromobenzenesulfonate
CID 121007166
CID 157384687
CID 157384687
CID 157196428
CID 157196428
CID 172858891
CID 172858891

Frequently Asked Questions

What is the IUPAC name of undecan-1-ol;undecyl 4-methylbenzenesulfonate?
The IUPAC name of undecan-1-ol;undecyl 4-methylbenzenesulfonate (CID 161348484) is undecan-1-ol;undecyl 4-methylbenzenesulfonate.
What is the SMILES notation for undecan-1-ol;undecyl 4-methylbenzenesulfonate?
The canonical SMILES for undecan-1-ol;undecyl 4-methylbenzenesulfonate is CCCCCCCCCCCO.CCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of undecan-1-ol;undecyl 4-methylbenzenesulfonate?
The InChIKey is VNPSORSXFIPFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C11H24O/c1-3-4-5-6-7-8-9-10-11-16-21-22(19,20)18-14-12-17(2)13-15-18;1-2-3-4-5-6-7-8-9-10-11-12/h12-15H,3-11,16H2,1-2H3;12H,2-11H2,1H3.
What are the key properties of undecan-1-ol;undecyl 4-methylbenzenesulfonate?
undecan-1-ol;undecyl 4-methylbenzenesulfonate has a molecular weight of 498.81 g/mol, XLogP of 8.74, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-1-ol;undecyl 4-methylbenzenesulfonate is sourced from PubChem (CID 161348484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).