non-3-enyl 4-methylbenzenesulfonate

C16H24O3S — CID 73182731

IUPACnon-3-enyl 4-methylbenzenesulfonate
SMILESCCCCCC=CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O3S/c1-3-4-5-6-7-8-9-14-19-20(17,18)16-12-10-15(2)11-13-16/h7-8,10-13H,3-6,9,14H2,1-2H3
InChIKeyZSOVBGKKYHPOSZ-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.23
Rot. Bonds9

About non-3-enyl 4-methylbenzenesulfonate

non-3-enyl 4-methylbenzenesulfonate (PubChem CID 73182731) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is non-3-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namenon-3-enyl 4-methylbenzenesulfonate
PubChem CID73182731
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Namenon-3-enyl 4-methylbenzenesulfonate
SMILESCCCCCC=CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O3S/c1-3-4-5-6-7-8-9-14-19-20(17,18)16-12-10-15(2)11-13-16/h7-8,10-13H,3-6,9,14H2,1-2H3
InChIKeyZSOVBGKKYHPOSZ-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-non-3-enyl] benzenesulfonate
CID 102487248
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844

Frequently Asked Questions

What is the IUPAC name of non-3-enyl 4-methylbenzenesulfonate?
The IUPAC name of non-3-enyl 4-methylbenzenesulfonate (CID 73182731) is non-3-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for non-3-enyl 4-methylbenzenesulfonate?
The canonical SMILES for non-3-enyl 4-methylbenzenesulfonate is CCCCCC=CCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of non-3-enyl 4-methylbenzenesulfonate?
The InChIKey is ZSOVBGKKYHPOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-3-4-5-6-7-8-9-14-19-20(17,18)16-12-10-15(2)11-13-16/h7-8,10-13H,3-6,9,14H2,1-2H3.
What are the key properties of non-3-enyl 4-methylbenzenesulfonate?
non-3-enyl 4-methylbenzenesulfonate has a molecular weight of 296.43 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for non-3-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 73182731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).