1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene

C12H16ClFO2S — CID 79454995

IUPAC1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene
SMILESCS(=O)(=O)CCCC(CCl)c1ccccc1F
InChIInChI=1S/C12H16ClFO2S/c1-17(15,16)8-4-5-10(9-13)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyRFEIIEGWJUDDBN-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.97
Rot. Bonds6

About 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene

1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene (PubChem CID 79454995) has the molecular formula C12H16ClFO2S and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene
PubChem CID79454995
Molecular FormulaC12H16ClFO2S
Molecular Weight278.78 g/mol
Exact Mass278.05
IUPAC Name1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene
SMILESCS(=O)(=O)CCCC(CCl)c1ccccc1F
InChIInChI=1S/C12H16ClFO2S/c1-17(15,16)8-4-5-10(9-13)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyRFEIIEGWJUDDBN-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene
CID 79454374
2-(2-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 79438900
1-(1-chloro-5-phenylpentan-2-yl)-2-fluorobenzene
CID 79454225
1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene
CID 79435063
1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
CID 79454715
N-ethyl-2-(2-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 79439132
5-ethylsulfonyl-2-(2-fluorophenyl)-N-propan-2-ylpentan-1-amine
CID 79434387
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
[1-(2-fluorophenyl)-3-methylsulfonylpropyl]hydrazine
CID 114984642
[1-(2,3-difluorophenyl)-4-methylsulfonylbutyl]hydrazine
CID 105290950
1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905464
1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene
CID 104568771

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene?
The IUPAC name of 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene (CID 79454995) is 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene.
What is the SMILES notation for 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene?
The canonical SMILES for 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene is CS(=O)(=O)CCCC(CCl)c1ccccc1F.
What is the InChIKey of 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene?
The InChIKey is RFEIIEGWJUDDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO2S/c1-17(15,16)8-4-5-10(9-13)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene?
1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene has a molecular weight of 278.78 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene is sourced from PubChem (CID 79454995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).