tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate

C23H29FO5S — CID 166524823

IUPACtert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate
SMILESCc1ccc(S(=O)(=O)OCCCCCc2ccc(F)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29FO5S/c1-17-9-13-20(14-10-17)30(26,27)28-15-7-5-6-8-18-11-12-19(24)16-21(18)22(25)29-23(2,3)4/h9-14,16H,5-8,15H2,1-4H3
InChIKeyIPVNSDVZRXKUMW-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.21
Rot. Bonds9

About tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate

tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate (PubChem CID 166524823) has the molecular formula C23H29FO5S and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate
PubChem CID166524823
Molecular FormulaC23H29FO5S
Molecular Weight436.55 g/mol
Exact Mass436.17
IUPAC Nametert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate
SMILESCc1ccc(S(=O)(=O)OCCCCCc2ccc(F)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29FO5S/c1-17-9-13-20(14-10-17)30(26,27)28-15-7-5-6-8-18-11-12-19(24)16-21(18)22(25)29-23(2,3)4/h9-14,16H,5-8,15H2,1-4H3
InChIKeyIPVNSDVZRXKUMW-UHFFFAOYSA-N
XLogP5.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate
CID 122634590
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
tert-butyl 2-[2-[3-(4-methylphenyl)sulfonyloxypropyl]cyclopropyl]benzoate
CID 166561028
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate?
The IUPAC name of tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate (CID 166524823) is tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate.
What is the SMILES notation for tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate?
The canonical SMILES for tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate is Cc1ccc(S(=O)(=O)OCCCCCc2ccc(F)cc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate?
The InChIKey is IPVNSDVZRXKUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO5S/c1-17-9-13-20(14-10-17)30(26,27)28-15-7-5-6-8-18-11-12-19(24)16-21(18)22(25)29-23(2,3)4/h9-14,16H,5-8,15H2,1-4H3.
What are the key properties of tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate?
tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate has a molecular weight of 436.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate is sourced from PubChem (CID 166524823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).