1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol

C12H16ClFO3S — CID 114454083

IUPAC1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H16ClFO3S/c1-2-18(16,17)5-3-4-12(15)9-6-10(13)8-11(14)7-9/h6-8,12,15H,2-5H2,1H3
InChIKeyYHNSZOFSOZLTDS-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.73
Rot. Bonds6

About 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol

1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol (PubChem CID 114454083) has the molecular formula C12H16ClFO3S and a molecular weight of 294.77 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol
PubChem CID114454083
Molecular FormulaC12H16ClFO3S
Molecular Weight294.77 g/mol
Exact Mass294.05
IUPAC Name1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H16ClFO3S/c1-2-18(16,17)5-3-4-12(15)9-6-10(13)8-11(14)7-9/h6-8,12,15H,2-5H2,1H3
InChIKeyYHNSZOFSOZLTDS-UHFFFAOYSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-difluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 65095439
1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 114454141
1-(2,4-difluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 65095993
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
CID 114454018
1-[4-(difluoromethyl)phenyl]-4-ethylsulfonylbutan-1-ol
CID 115524970
1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol
CID 115803665
1-(3-chloro-5-fluorophenyl)-4-methoxy-4-methylpentan-1-ol
CID 103035286
1-(3,5-difluorophenyl)hexan-1-ol
CID 62608438
1-(3,5-dichlorophenyl)hexan-1-ol
CID 65149742
4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol
CID 115803626
sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate
CID 103573975
1-[3-(difluoromethoxy)phenyl]-4-ethylsulfonylbutan-1-ol
CID 115803658

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol (CID 114454083) is 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is YHNSZOFSOZLTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO3S/c1-2-18(16,17)5-3-4-12(15)9-6-10(13)8-11(14)7-9/h6-8,12,15H,2-5H2,1H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol?
1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol has a molecular weight of 294.77 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 114454083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).