1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol

C12H16ClFO3S — CID 55161386

IUPAC1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol
SMILESCS(=O)(=O)CCCC(O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFO3S/c1-18(16,17)6-2-3-11(15)7-9-4-5-10(14)8-12(9)13/h4-5,8,11,15H,2-3,6-7H2,1H3
InChIKeyDCSXZHIEWCDIDM-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.21
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol

1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol (PubChem CID 55161386) has the molecular formula C12H16ClFO3S and a molecular weight of 294.77 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol
PubChem CID55161386
Molecular FormulaC12H16ClFO3S
Molecular Weight294.77 g/mol
Exact Mass294.05
IUPAC Name1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol
SMILESCS(=O)(=O)CCCC(O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFO3S/c1-18(16,17)6-2-3-11(15)7-9-4-5-10(14)8-12(9)13/h4-5,8,11,15H,2-3,6-7H2,1H3
InChIKeyDCSXZHIEWCDIDM-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 ≤ 500294.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol (CID 55161386) is 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol is CS(=O)(=O)CCCC(O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol?
The InChIKey is DCSXZHIEWCDIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO3S/c1-18(16,17)6-2-3-11(15)7-9-4-5-10(14)8-12(9)13/h4-5,8,11,15H,2-3,6-7H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol?
1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol has a molecular weight of 294.77 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-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-ol is sourced from PubChem (CID 55161386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).