2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride

C18H17ClF2O4S — CID 158222913

IUPAC2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride
SMILESCC(C)(CCC(=O)c1ccc(S(=O)(=O)Cl)c(F)c1)Oc1ccc(F)cc1
InChIInChI=1S/C18H17ClF2O4S/c1-18(2,25-14-6-4-13(20)5-7-14)10-9-16(22)12-3-8-17(15(21)11-12)26(19,23)24/h3-8,11H,9-10H2,1-2H3
InChIKeyGDLOEAONUMYKOR-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.71
Rot. Bonds7

About 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride

2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride (PubChem CID 158222913) has the molecular formula C18H17ClF2O4S and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride
PubChem CID158222913
Molecular FormulaC18H17ClF2O4S
Molecular Weight402.85 g/mol
Exact Mass402.05
IUPAC Name2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride
SMILESCC(C)(CCC(=O)c1ccc(S(=O)(=O)Cl)c(F)c1)Oc1ccc(F)cc1
InChIInChI=1S/C18H17ClF2O4S/c1-18(2,25-14-6-4-13(20)5-7-14)10-9-16(22)12-3-8-17(15(21)11-12)26(19,23)24/h3-8,11H,9-10H2,1-2H3
InChIKeyGDLOEAONUMYKOR-UHFFFAOYSA-N
XLogP4.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-Difluoro-phenoxy)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10594921
1-(4-Fluorophenyl)-3-(furan-2-yl)-3-tosylpropan-1-one
CID 3135157
[2-(4-Methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954
3-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-4H-1-benzo-pyran-4-one
CID 18324902
3-(3-Fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324915
4-[3-(4-Fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324937
4-[3-(2-Fluorophenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324995
3-(2-Fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18325002
1-(4-Fluorophenyl)-3-(5-methylfuran-2-yl)-3-tosylpropan-1-one
CID 2887838
1-(4-Ethoxyphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 9944854
1-(3-Methoxyphenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974037
2,2-Diethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385595

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride?
The IUPAC name of 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride (CID 158222913) is 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride?
The canonical SMILES for 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride is CC(C)(CCC(=O)c1ccc(S(=O)(=O)Cl)c(F)c1)Oc1ccc(F)cc1.
What is the InChIKey of 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride?
The InChIKey is GDLOEAONUMYKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2O4S/c1-18(2,25-14-6-4-13(20)5-7-14)10-9-16(22)12-3-8-17(15(21)11-12)26(19,23)24/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride?
2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride has a molecular weight of 402.85 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-fluorophenoxy)-4-methylpentanoyl]benzenesulfonyl chloride is sourced from PubChem (CID 158222913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).