4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate

C18H18F4O3S — CID 22913683

IUPAC4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCc2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C18H18F4O3S/c1-13-5-8-15(9-6-13)26(23,24)25-11-3-2-4-14-7-10-16(17(19)12-14)18(20,21)22/h5-10,12H,2-4,11H2,1H3
InChIKeyJZKNUXHXVLEZFW-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.88
Rot. Bonds7

About 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate

4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate (PubChem CID 22913683) has the molecular formula C18H18F4O3S and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate
PubChem CID22913683
Molecular FormulaC18H18F4O3S
Molecular Weight390.40 g/mol
Exact Mass390.09
IUPAC Name4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCc2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C18H18F4O3S/c1-13-5-8-15(9-6-13)26(23,24)25-11-3-2-4-14-7-10-16(17(19)12-14)18(20,21)22/h5-10,12H,2-4,11H2,1H3
InChIKeyJZKNUXHXVLEZFW-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3770733
CID 59014857
CID 59014857
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate
CID 58812085
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
CID 150363489
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
butyl 4-hexadecylbenzenesulfonate
CID 57158675

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate (CID 22913683) is 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCc2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate?
The InChIKey is JZKNUXHXVLEZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4O3S/c1-13-5-8-15(9-6-13)26(23,24)25-11-3-2-4-14-7-10-16(17(19)12-14)18(20,21)22/h5-10,12H,2-4,11H2,1H3.
What are the key properties of 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate?
4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate has a molecular weight of 390.40 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22913683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).