1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene

C14H19Cl2FO2S — CID 106734867

IUPAC1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene
SMILESCC(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(F)cc1
InChIInChI=1S/C14H19Cl2FO2S/c1-11(2)20(18,19)8-7-14(9-15,10-16)12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyIGNHABDDXJLTFV-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.75
Rot. Bonds7

About 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene

1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene (PubChem CID 106734867) has the molecular formula C14H19Cl2FO2S and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene
PubChem CID106734867
Molecular FormulaC14H19Cl2FO2S
Molecular Weight341.28 g/mol
Exact Mass340.05
IUPAC Name1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene
SMILESCC(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(F)cc1
InChIInChI=1S/C14H19Cl2FO2S/c1-11(2)20(18,19)8-7-14(9-15,10-16)12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyIGNHABDDXJLTFV-UHFFFAOYSA-N
XLogP3.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.75
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-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734885
1-bromo-2-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734891
N-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-N-methyl-2-propan-2-ylsulfonylethanamine
CID 166188270
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene
CID 106734859
1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
CID 106734860
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol
CID 106734816
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
CID 79453506
5-[4-chloro-3-(chloromethyl)-3-(4-fluorophenyl)butyl]-4-methyl-1,3-thiazole
CID 79453229
1-(4-fluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64638082
1-cyclopropyl-1-(4-fluorophenyl)-2-methylsulfonylethanol
CID 4304537
1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene
CID 79453477

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene (CID 106734867) is 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene is CC(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(F)cc1.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene?
The InChIKey is IGNHABDDXJLTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2FO2S/c1-11(2)20(18,19)8-7-14(9-15,10-16)12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene?
1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene has a molecular weight of 341.28 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene is sourced from PubChem (CID 106734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).