1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol

C12H16F2O3S — CID 23028552

IUPAC1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol
SMILESCS(=O)(=O)CCCCC(O)c1cc(F)ccc1F
InChIInChI=1S/C12H16F2O3S/c1-18(16,17)7-3-2-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8,12,15H,2-4,7H2,1H3
InChIKeyFKFPKAWLPXAIFO-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.21
Rot. Bonds6

About 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol

1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol (PubChem CID 23028552) has the molecular formula C12H16F2O3S and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol
PubChem CID23028552
Molecular FormulaC12H16F2O3S
Molecular Weight278.32 g/mol
Exact Mass278.08
IUPAC Name1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol
SMILESCS(=O)(=O)CCCCC(O)c1cc(F)ccc1F
InChIInChI=1S/C12H16F2O3S/c1-18(16,17)7-3-2-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8,12,15H,2-4,7H2,1H3
InChIKeyFKFPKAWLPXAIFO-UHFFFAOYSA-N
XLogP2.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol?
The IUPAC name of 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol (CID 23028552) is 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol.
What is the SMILES notation for 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol?
The canonical SMILES for 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol is CS(=O)(=O)CCCCC(O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol?
The InChIKey is FKFPKAWLPXAIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3S/c1-18(16,17)7-3-2-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8,12,15H,2-4,7H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol?
1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol has a molecular weight of 278.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-5-methylsulfonylpentan-1-ol is sourced from PubChem (CID 23028552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).