1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol

C13H18F2O4S — CID 115803658

IUPAC1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H18F2O4S/c1-2-20(17,18)8-4-7-12(16)10-5-3-6-11(9-10)19-13(14)15/h3,5-6,9,12-13,16H,2,4,7-8H2,1H3
InChIKeyYSTJJZNZJGOEIZ-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.54
Rot. Bonds8

About 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol

1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol (PubChem CID 115803658) has the molecular formula C13H18F2O4S and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol
PubChem CID115803658
Molecular FormulaC13H18F2O4S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H18F2O4S/c1-2-20(17,18)8-4-7-12(16)10-5-3-6-11(9-10)19-13(14)15/h3,5-6,9,12-13,16H,2,4,7-8H2,1H3
InChIKeyYSTJJZNZJGOEIZ-UHFFFAOYSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
1-[3-(difluoromethoxy)phenyl]hex-5-yn-1-ol
CID 115831710
1-[3-(difluoromethoxy)phenyl]pent-4-en-1-ol
CID 115804584
1-[3-(difluoromethoxy)phenyl]oct-7-en-1-ol
CID 107012185
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
1-[4-(difluoromethyl)phenyl]-4-ethylsulfonylbutan-1-ol
CID 115524970
1-[3-(difluoromethoxy)phenyl]-2-(3,5-dimethylphenyl)ethanol
CID 114980286
1-[3-(difluoromethoxy)phenyl]-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848460
4-ethylsulfonyl-1-pyridin-3-ylbutan-1-ol
CID 65098166
1-[3-(difluoromethoxy)phenyl]but-3-yn-1-ol
CID 115840010
5-ethylsulfonyl-1-phenylpentan-1-ol
CID 65095328
[1-(3-ethoxyphenyl)-4-ethylsulfonylbutyl]hydrazine
CID 105191911

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol (CID 115803658) is 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol?
The InChIKey is YSTJJZNZJGOEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O4S/c1-2-20(17,18)8-4-7-12(16)10-5-3-6-11(9-10)19-13(14)15/h3,5-6,9,12-13,16H,2,4,7-8H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol?
1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol has a molecular weight of 308.35 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 115803658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).