[4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate

C14H21FO3S — CID 143692255

IUPAC[4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate
SMILESCC(C)(CC(C)(C)c1ccccc1F)OS(C)(=O)=O
InChIInChI=1S/C14H21FO3S/c1-13(2,11-8-6-7-9-12(11)15)10-14(3,4)18-19(5,16)17/h6-9H,10H2,1-5H3
InChIKeyGFWZXKNSNUARNB-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.25
Rot. Bonds5

About [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate

[4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate (PubChem CID 143692255) has the molecular formula C14H21FO3S and a molecular weight of 288.38 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate
PubChem CID143692255
Molecular FormulaC14H21FO3S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name[4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate
SMILESCC(C)(CC(C)(C)c1ccccc1F)OS(C)(=O)=O
InChIInChI=1S/C14H21FO3S/c1-13(2,11-8-6-7-9-12(11)15)10-14(3,4)18-19(5,16)17/h6-9H,10H2,1-5H3
InChIKeyGFWZXKNSNUARNB-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-4-methylsulfonylbutan-2-ol
CID 65145426
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CID 155122993
1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 19766935
3-(2-fluorophenyl)-7,7-dimethyloctan-3-ol
CID 114209768
N-ethyl-2-(2-fluorophenyl)-2-methylpropan-1-amine
CID 62596416
2-[[2-(2-fluorophenyl)-2-methylpropyl]amino]acetic acid
CID 115218193
1-fluoro-2-[2-(2-phenylpropan-2-ylperoxy)propan-2-yl]benzene
CID 54518129
[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate
CID 16662826
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
2-[[2-(2-fluorophenyl)-2-methylpropyl]amino]ethanol
CID 115216581
(2R)-2-(2-fluorophenyl)-2-methoxypropan-1-amine
CID 96681773
(2S)-2-amino-2-(2-fluorophenyl)propan-1-ol
CID 90016000

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate?
The IUPAC name of [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate (CID 143692255) is [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate.
What is the SMILES notation for [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate?
The canonical SMILES for [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate is CC(C)(CC(C)(C)c1ccccc1F)OS(C)(=O)=O.
What is the InChIKey of [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate?
The InChIKey is GFWZXKNSNUARNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO3S/c1-13(2,11-8-6-7-9-12(11)15)10-14(3,4)18-19(5,16)17/h6-9H,10H2,1-5H3.
What are the key properties of [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate?
[4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate has a molecular weight of 288.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-2,4-dimethylpentan-2-yl] methanesulfonate is sourced from PubChem (CID 143692255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).