[4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate

C18H21FO4S — CID 12070574

IUPAC[4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)C(O)Cc2ccccc2F)cc1
InChIInChI=1S/C18H21FO4S/c1-13-7-9-16(10-8-13)24(21,22)23-12-14(2)18(20)11-15-5-3-4-6-17(15)19/h3-10,14,18,20H,11-12H2,1-2H3
InChIKeyOOUFUTYVLYKOFD-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.08
Rot. Bonds7

About [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate

[4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate (PubChem CID 12070574) has the molecular formula C18H21FO4S and a molecular weight of 352.43 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate
PubChem CID12070574
Molecular FormulaC18H21FO4S
Molecular Weight352.43 g/mol
Exact Mass352.11
IUPAC Name[4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)C(O)Cc2ccccc2F)cc1
InChIInChI=1S/C18H21FO4S/c1-13-7-9-16(10-8-13)24(21,22)23-12-14(2)18(20)11-15-5-3-4-6-17(15)19/h3-10,14,18,20H,11-12H2,1-2H3
InChIKeyOOUFUTYVLYKOFD-UHFFFAOYSA-N
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(2-Fluoro-2-phenylethyl) 4-methylbenzenesulfonate
CID 12756880
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate)
CID 4371982
2-(4-Fluorophenyl)ethyl 4-methylbenzenesulfonate
CID 17390106
(r)-1-(3-Trifluoromethylphenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 18602797
2-(2,3-Difluorophenyl)ethyl 4-methylbenzenesulfonate
CID 86648168
(1S,2S)-6-fluoro-1-isopropyl-2-[2-(4-toluenesulfonyloxy)ethyl]-1,2,3,4-tetrahydronaphthalene-2-ol
CID 86657121
(r)-1-(4-Fluorophenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 87403006
[(2R,3R)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87811172
2-(4-Methylphenyl)ethyl 4-methylbenzenesulfonate
CID 285386
(S)-(+)-1-Phenyl-1,2-ethanediol 2-tosylate
CID 7019623
1-Phenylpropan-2-yl 4-methylbenzene-1-sulfonate
CID 12568542

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate (CID 12070574) is [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)C(O)Cc2ccccc2F)cc1.
What is the InChIKey of [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate?
The InChIKey is OOUFUTYVLYKOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO4S/c1-13-7-9-16(10-8-13)24(21,22)23-12-14(2)18(20)11-15-5-3-4-6-17(15)19/h3-10,14,18,20H,11-12H2,1-2H3.
What are the key properties of [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate?
[4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate has a molecular weight of 352.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-3-hydroxy-2-methylbutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12070574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).