[4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate

C17H27FO5S — CID 88658004

IUPAC[4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(CF)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27FO5S/c1-5-21-15(3)23-17(4,13-18)11-6-12-22-24(19,20)16-9-7-14(2)8-10-16/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyQSTQLCHDSLIATH-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.61
Rot. Bonds11

About [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate

[4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 88658004) has the molecular formula C17H27FO5S and a molecular weight of 362.46 g/mol. Its IUPAC name is [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
PubChem CID88658004
Molecular FormulaC17H27FO5S
Molecular Weight362.46 g/mol
Exact Mass362.16
IUPAC Name[4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(CF)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27FO5S/c1-5-21-15(3)23-17(4,13-18)11-6-12-22-24(19,20)16-9-7-14(2)8-10-16/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyQSTQLCHDSLIATH-UHFFFAOYSA-N
XLogP3.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
CID 132990181
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate (CID 88658004) is [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate is CCOC(C)OC(C)(CF)CCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is QSTQLCHDSLIATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO5S/c1-5-21-15(3)23-17(4,13-18)11-6-12-22-24(19,20)16-9-7-14(2)8-10-16/h7-10,15H,5-6,11-13H2,1-4H3.
What are the key properties of [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate?
[4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 362.46 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxyethoxy)-5-fluoro-4-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88658004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).