hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate

C18H27F3O7S2 — CID 139638843

IUPAChexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1ccc(OC(C)(C)CCOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H27F3O7S2/c1-4-5-6-7-13-26-29(22,23)16-10-8-15(9-11-16)28-17(2,3)12-14-27-30(24,25)18(19,20)21/h8-11H,4-7,12-14H2,1-3H3
InChIKeyHBQJLPINTJQUSP-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.39
Rot. Bonds13

About hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate

hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate (PubChem CID 139638843) has the molecular formula C18H27F3O7S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate.

Molecular Properties

Compound Namehexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
PubChem CID139638843
Molecular FormulaC18H27F3O7S2
Molecular Weight476.54 g/mol
Exact Mass476.12
IUPAC Namehexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
SMILESCCCCCCOS(=O)(=O)c1ccc(OC(C)(C)CCOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H27F3O7S2/c1-4-5-6-7-13-26-29(22,23)16-10-8-15(9-11-16)28-17(2,3)12-14-27-30(24,25)18(19,20)21/h8-11H,4-7,12-14H2,1-3H3
InChIKeyHBQJLPINTJQUSP-UHFFFAOYSA-N
XLogP4.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate
CID 139638858
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
CID 139639337
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
calcium;decyl benzenesulfonate;hydride
CID 173115657
CID 159146829
CID 159146829
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
CID 162312905
CID 162312905
lithium;dodecyl benzenesulfonate;hydride
CID 173012007

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate?
The IUPAC name of hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate (CID 139638843) is hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate.
What is the SMILES notation for hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate?
The canonical SMILES for hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate is CCCCCCOS(=O)(=O)c1ccc(OC(C)(C)CCOS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate?
The InChIKey is HBQJLPINTJQUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O7S2/c1-4-5-6-7-13-26-29(22,23)16-10-8-15(9-11-16)28-17(2,3)12-14-27-30(24,25)18(19,20)21/h8-11H,4-7,12-14H2,1-3H3.
What are the key properties of hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate?
hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate has a molecular weight of 476.54 g/mol, XLogP of 4.39, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate is sourced from PubChem (CID 139638843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).