1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol

C12H17FO3S — CID 115780077

IUPAC1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1ccc(F)c(C(O)CCCS(C)(=O)=O)c1
InChIInChI=1S/C12H17FO3S/c1-9-5-6-11(13)10(8-9)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyHPCRWGDWWSPTOX-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.99
Rot. Bonds5

About 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol

1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 115780077) has the molecular formula C12H17FO3S and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol
PubChem CID115780077
Molecular FormulaC12H17FO3S
Molecular Weight260.33 g/mol
Exact Mass260.09
IUPAC Name1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1ccc(F)c(C(O)CCCS(C)(=O)=O)c1
InChIInChI=1S/C12H17FO3S/c1-9-5-6-11(13)10(8-9)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyHPCRWGDWWSPTOX-UHFFFAOYSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol
CID 115803626
1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65147990
1-(4-chloro-2-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 63192126
1-(2-fluoro-5-methylphenyl)undecan-1-ol
CID 115789089
1-(2,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148088
1-(2-fluoro-5-methylphenyl)-4-thiophen-2-ylbutan-1-ol
CID 105094222
1-(2-fluoro-5-methylphenyl)but-3-en-1-ol
CID 116659989
1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905559
1-(2-fluoro-5-methylphenyl)-3-methylbutan-1-ol
CID 62789444
1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 115780241
1-(2-fluoro-5-methylphenyl)-3,3-dimethylbutan-1-ol
CID 63891500
3-cyclohexyl-1-(2-fluoro-5-methylphenyl)propan-1-ol
CID 115794441

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol (CID 115780077) is 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol is Cc1ccc(F)c(C(O)CCCS(C)(=O)=O)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is HPCRWGDWWSPTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3S/c1-9-5-6-11(13)10(8-9)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol?
1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 260.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 115780077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).