1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene

C11H14ClFO2S — CID 79454374

IUPAC1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene
SMILESCS(=O)(=O)CCC(CCl)c1ccccc1F
InChIInChI=1S/C11H14ClFO2S/c1-16(14,15)7-6-9(8-12)10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3
InChIKeySFIPFAKEONWZCE-UHFFFAOYSA-N
MW264.75 g/mol
LogP2.58
Rot. Bonds5

About 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene

1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene (PubChem CID 79454374) has the molecular formula C11H14ClFO2S and a molecular weight of 264.75 g/mol. Its IUPAC name is 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene
PubChem CID79454374
Molecular FormulaC11H14ClFO2S
Molecular Weight264.75 g/mol
Exact Mass264.04
IUPAC Name1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene
SMILESCS(=O)(=O)CCC(CCl)c1ccccc1F
InChIInChI=1S/C11H14ClFO2S/c1-16(14,15)7-6-9(8-12)10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3
InChIKeySFIPFAKEONWZCE-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.58
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-5-methylsulfonylpentan-2-yl)-2-fluorobenzene
CID 79454995
1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
CID 79454715
N-ethyl-2-(2-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 79439132
[1-(2-fluorophenyl)-3-methylsulfonylpropyl]hydrazine
CID 114984642
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
4-ethylsulfonyl-2-(2-fluorophenyl)butan-1-ol
CID 79448797
1-(1-chloro-5-phenylpentan-2-yl)-2-fluorobenzene
CID 79454225
1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene
CID 104568771
2-[4-chloro-3-(2-fluorophenyl)butyl]thiophene
CID 79455066
2-(2-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 79449397
2-(2-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 79438900
1-(1-chloro-4-methylhexan-2-yl)-2-fluorobenzene
CID 79454381

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene?
The IUPAC name of 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene (CID 79454374) is 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene.
What is the SMILES notation for 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene?
The canonical SMILES for 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene is CS(=O)(=O)CCC(CCl)c1ccccc1F.
What is the InChIKey of 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene?
The InChIKey is SFIPFAKEONWZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO2S/c1-16(14,15)7-6-9(8-12)10-4-2-3-5-11(10)13/h2-5,9H,6-8H2,1H3.
What are the key properties of 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene?
1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene has a molecular weight of 264.75 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene is sourced from PubChem (CID 79454374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).