hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate

C17H26O4S — CID 139638858

IUPAChexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate
SMILESC=CC(C)(C)Oc1ccc(S(=O)(=O)OCCCCCC)cc1
InChIInChI=1S/C17H26O4S/c1-5-7-8-9-14-20-22(18,19)16-12-10-15(11-13-16)21-17(3,4)6-2/h6,10-13H,2,5,7-9,14H2,1,3-4H3
InChIKeyGYDDBXLTMGEENJ-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.32
Rot. Bonds10

About hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate

hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate (PubChem CID 139638858) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate.

Molecular Properties

Compound Namehexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate
PubChem CID139638858
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Namehexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate
SMILESC=CC(C)(C)Oc1ccc(S(=O)(=O)OCCCCCC)cc1
InChIInChI=1S/C17H26O4S/c1-5-7-8-9-14-20-22(18,19)16-12-10-15(11-13-16)21-17(3,4)6-2/h6,10-13H,2,5,7-9,14H2,1,3-4H3
InChIKeyGYDDBXLTMGEENJ-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.32
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

hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
CID 139638843
butyl 4-tert-butylbenzenesulfonate
CID 22436743
hexyl 4-bromobenzenesulfonate
CID 121007166
sodium;dodecyl benzenesulfonate;prop-1-ene
CID 174523666
CID 159146829
CID 159146829
CID 172858891
CID 172858891
CID 161209831
CID 161209831
CID 157196428
CID 157196428
hexadecyl benzenesulfonate
CID 5238354
butyl 4-hexadecylbenzenesulfonate
CID 57158675
CID 162312905
CID 162312905

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate?
The IUPAC name of hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate (CID 139638858) is hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate.
What is the SMILES notation for hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate?
The canonical SMILES for hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate is C=CC(C)(C)Oc1ccc(S(=O)(=O)OCCCCCC)cc1.
What is the InChIKey of hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate?
The InChIKey is GYDDBXLTMGEENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-5-7-8-9-14-20-22(18,19)16-12-10-15(11-13-16)21-17(3,4)6-2/h6,10-13H,2,5,7-9,14H2,1,3-4H3.
What are the key properties of hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate?
hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate has a molecular weight of 326.46 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate is sourced from PubChem (CID 139638858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).