2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate

C27H46O4S — CID 54123673

IUPAC2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
SMILESC=CC(COS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H46O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-26(5-2)24-31-32(28,29)27-21-19-25(3)20-22-27/h5,19-22,26H,2,4,6-18,23-24H2,1,3H3
InChIKeyNPMHSTNBLVFBBH-UHFFFAOYSA-N
MW466.73 g/mol
LogP7.75
Rot. Bonds21

About 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate

2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate (PubChem CID 54123673) has the molecular formula C27H46O4S and a molecular weight of 466.73 g/mol. Its IUPAC name is 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
PubChem CID54123673
Molecular FormulaC27H46O4S
Molecular Weight466.73 g/mol
Exact Mass466.31
IUPAC Name2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
SMILESC=CC(COS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H46O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-26(5-2)24-31-32(28,29)27-21-19-25(3)20-22-27/h5,19-22,26H,2,4,6-18,23-24H2,1,3H3
InChIKeyNPMHSTNBLVFBBH-UHFFFAOYSA-N
XLogP7.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.73
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844

Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate?
The IUPAC name of 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate (CID 54123673) is 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate is C=CC(COS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate?
The InChIKey is NPMHSTNBLVFBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-26(5-2)24-31-32(28,29)27-21-19-25(3)20-22-27/h5,19-22,26H,2,4,6-18,23-24H2,1,3H3.
What are the key properties of 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate?
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate has a molecular weight of 466.73 g/mol, XLogP of 7.75, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54123673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).