5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol

C12H16ClFO3S — CID 110911844

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol
SMILESO=S(=O)(CCCCCO)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFO3S/c13-11-5-4-6-12(14)10(11)9-18(16,17)8-3-1-2-7-15/h4-6,15H,1-3,7-9H2
InChIKeyWCLGYUPCFAFDMW-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.56
Rot. Bonds7

About 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol

5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol (PubChem CID 110911844) has the molecular formula C12H16ClFO3S and a molecular weight of 294.77 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol
PubChem CID110911844
Molecular FormulaC12H16ClFO3S
Molecular Weight294.77 g/mol
Exact Mass294.05
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol
SMILESO=S(=O)(CCCCCO)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFO3S/c13-11-5-4-6-12(14)10(11)9-18(16,17)8-3-1-2-7-15/h4-6,15H,1-3,7-9H2
InChIKeyWCLGYUPCFAFDMW-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.56
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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Related Compounds

5-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-N,N-dimethylfuran-2-sulfonamide
CID 86997457
3-[(2-chloro-6-fluorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202290
4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol
CID 167770478
N-[(2-chloro-6-fluorophenyl)methyl]-5-hydroxy-N-methylpentanamide
CID 79199252
N-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxybutanamide
CID 94688694
3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071615
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
7-(7-hydroxyheptylsulfonyl)heptan-1-ol
CID 151404373
2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-cyclohexyl-N-methylacetamide
CID 78852410
N-(3-chloro-4-fluorophenyl)-4-hydroxybutane-1-sulfonamide
CID 114133599
5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
CID 117098093
2-[2-(2-chloro-6-fluorophenyl)ethylamino]ethanol
CID 94682382

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol (CID 110911844) is 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol is O=S(=O)(CCCCCO)Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol?
The InChIKey is WCLGYUPCFAFDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO3S/c13-11-5-4-6-12(14)10(11)9-18(16,17)8-3-1-2-7-15/h4-6,15H,1-3,7-9H2.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol?
5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol has a molecular weight of 294.77 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfonyl]pentan-1-ol is sourced from PubChem (CID 110911844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).