4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol

C13H19FO3S — CID 115803626

IUPAC4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc(C)ccc1F
InChIInChI=1S/C13H19FO3S/c1-3-18(16,17)8-4-5-13(15)11-9-10(2)6-7-12(11)14/h6-7,9,13,15H,3-5,8H2,1-2H3
InChIKeyGAPSHYYNVJMDPQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.38
Rot. Bonds6

About 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol

4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol (PubChem CID 115803626) has the molecular formula C13H19FO3S and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol
PubChem CID115803626
Molecular FormulaC13H19FO3S
Molecular Weight274.36 g/mol
Exact Mass274.10
IUPAC Name4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc(C)ccc1F
InChIInChI=1S/C13H19FO3S/c1-3-18(16,17)8-4-5-13(15)11-9-10(2)6-7-12(11)14/h6-7,9,13,15H,3-5,8H2,1-2H3
InChIKeyGAPSHYYNVJMDPQ-UHFFFAOYSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780077
1-(2-fluoro-5-methylphenyl)undecan-1-ol
CID 115789089
1-(2,4-difluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 65095993
1-(2-fluoro-5-methylphenyl)-3,3-dimethylbutan-1-ol
CID 63891500
1-(2-fluoro-5-methylphenyl)-3-methylbutan-1-ol
CID 62789444
1-(2-fluoro-4-methylphenyl)pentan-1-ol
CID 115783255
1-(3,5-difluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 65095439
4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
CID 65095963
1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65147990
3-cyclohexyl-1-(2-fluoro-5-methylphenyl)propan-1-ol
CID 115794441
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
1-(2-fluoro-5-methylphenyl)-4-thiophen-2-ylbutan-1-ol
CID 105094222

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol?
The IUPAC name of 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol (CID 115803626) is 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol.
What is the SMILES notation for 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol?
The canonical SMILES for 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol is CCS(=O)(=O)CCCC(O)c1cc(C)ccc1F.
What is the InChIKey of 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol?
The InChIKey is GAPSHYYNVJMDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO3S/c1-3-18(16,17)8-4-5-13(15)11-9-10(2)6-7-12(11)14/h6-7,9,13,15H,3-5,8H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol?
4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol has a molecular weight of 274.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol is sourced from PubChem (CID 115803626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).